N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide

C60H46F2N14OS2 — CID 145036366

IUPACN-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide
SMILESCn1nc(-c2nc3c([nH]2)NC=CC=C3c2cccs2)c2c(F)c(-c3cncc(NC(=O)c4ccccc4)c3)cc(-c3csc(C4=CC=CNc5[nH]c(C6=NCNc7ccc(-c8cncc(CN9CCCC9)c8)c(F)c76)nc54)c3)c21
InChIInChI=1S/C60H46F2N14OS2/c1-75-55-43(25-42(36-23-38(29-64-28-36)69-60(77)34-10-3-2-4-11-34)50(62)48(55)54(74-75)59-71-51-40(45-14-9-21-78-45)12-7-17-65-56(51)73-59)37-24-46(79-31-37)41-13-8-18-66-57-52(41)70-58(72-57)53-47-44(67-32-68-53)16-15-39(49(47)61)35-22-33(26-63-27-35)30-76-19-5-6-20-76/h2-4,7-18,21-29,31,65-67H,5-6,19-20,30,32H2,1H3,(H,69,77)(H,70,72)(H,71,73)
InChIKeyUIIHSGRITDWRHG-UHFFFAOYSA-N
MW1081.25 g/mol
LogP12.69
Rot. Bonds11

About N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide

N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide (PubChem CID 145036366) has the molecular formula C60H46F2N14OS2 and a molecular weight of 1081.25 g/mol. Its IUPAC name is N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide
PubChem CID145036366
Molecular FormulaC60H46F2N14OS2
Molecular Weight1081.25 g/mol
Exact Mass1080.34
IUPAC NameN-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide
SMILESCn1nc(-c2nc3c([nH]2)NC=CC=C3c2cccs2)c2c(F)c(-c3cncc(NC(=O)c4ccccc4)c3)cc(-c3csc(C4=CC=CNc5[nH]c(C6=NCNc7ccc(-c8cncc(CN9CCCC9)c8)c(F)c76)nc54)c3)c21
InChIInChI=1S/C60H46F2N14OS2/c1-75-55-43(25-42(36-23-38(29-64-28-36)69-60(77)34-10-3-2-4-11-34)50(62)48(55)54(74-75)59-71-51-40(45-14-9-21-78-45)12-7-17-65-56(51)73-59)37-24-46(79-31-37)41-13-8-18-66-57-52(41)70-58(72-57)53-47-44(67-32-68-53)16-15-39(49(47)61)35-22-33(26-63-27-35)30-76-19-5-6-20-76/h2-4,7-18,21-29,31,65-67H,5-6,19-20,30,32H2,1H3,(H,69,77)(H,70,72)(H,71,73)
InChIKeyUIIHSGRITDWRHG-UHFFFAOYSA-N
XLogP12.69
TPSA181.75 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.25
LogP ≤ 512.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide with MolForge

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Related Compounds

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US20240025884, Example 451
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4-[6-(1H-indol-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 59603958
4-[12-fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 68761449
[4-[12-Fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
CID 87113538
[4-[12-Fluoro-4-(1-methylpyrazol-4-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl]phenyl]-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 87113539
6-[6-(3-cyclopropyl-2-methylimidazol-4-yl)pyridine-2-carbonyl]-N-[2-fluoro-4-[2-[4-[6-[2-[(2-fluoro-6-methylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-6-carbonyl]-2-pyridinyl]-1H-pyrazol-5-yl]cyclopropyl]-6-methylphenyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248681
10-fluoro-6-[6-[5-[2-[3-fluoro-4-[[8-fluoro-6-[6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carbonyl]amino]-5-methylphenyl]cyclopropyl]-1H-pyrazol-4-yl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130249087
1-[5-[2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-1H-indazol-3-yl]-3H-imidazo[4,5-c]pyridin-7-yl]thiophen-2-yl]ethanone
CID 136273117

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide?
The IUPAC name of N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide (CID 145036366) is N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide is Cn1nc(-c2nc3c([nH]2)NC=CC=C3c2cccs2)c2c(F)c(-c3cncc(NC(=O)c4ccccc4)c3)cc(-c3csc(C4=CC=CNc5[nH]c(C6=NCNc7ccc(-c8cncc(CN9CCCC9)c8)c(F)c76)nc54)c3)c21.
What is the InChIKey of N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide?
The InChIKey is UIIHSGRITDWRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46F2N14OS2/c1-75-55-43(25-42(36-23-38(29-64-28-36)69-60(77)34-10-3-2-4-11-34)50(62)48(55)54(74-75)59-71-51-40(45-14-9-21-78-45)12-7-17-65-56(51)73-59)37-24-46(79-31-37)41-13-8-18-66-57-52(41)70-58(72-57)53-47-44(67-32-68-53)16-15-39(49(47)61)35-22-33(26-63-27-35)30-76-19-5-6-20-76/h2-4,7-18,21-29,31,65-67H,5-6,19-20,30,32H2,1H3,(H,69,77)(H,70,72)(H,71,73).
What are the key properties of N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide?
N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1081.25 g/mol, XLogP of 12.69, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-fluoro-7-[5-[2-[5-fluoro-6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1,2-dihydroquinazolin-4-yl]-3,4-dihydroimidazo[4,5-b]azepin-8-yl]thiophen-3-yl]-1-methyl-3-(8-thiophen-2-yl-3,4-dihydroimidazo[4,5-b]azepin-2-yl)indazol-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 145036366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).