2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

C47H46F3N13O4S — CID 156515738

IUPAC2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc([C@H]3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)cc21
InChIInChI=1S/C47H46F3N13O4S/c1-57-38-23-29(6-9-32(38)43(56-57)62-15-11-39(64)53-46(62)67)34-10-14-58(26-47(34,49)50)25-40(65)60-18-16-59(17-19-60)31-7-4-28(5-8-31)30-21-35(48)33-24-63(55-36(33)22-30)42(44(66)54-45-51-12-20-68-45)41-37-3-2-13-61(37)27-52-41/h4-9,12,20-24,27,34,42H,2-3,10-11,13-19,25-26H2,1H3,(H,51,54,66)(H,53,64,67)/t34-,42?/m1/s1
InChIKeyISHVICZRBRPGTK-WUPZQDQRSA-N
MW946.03 g/mol
LogP5.78
Rot. Bonds10

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 156515738) has the molecular formula C47H46F3N13O4S and a molecular weight of 946.03 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID156515738
Molecular FormulaC47H46F3N13O4S
Molecular Weight946.03 g/mol
Exact Mass945.35
IUPAC Name2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESCn1nc(N2CCC(=O)NC2=O)c2ccc([C@H]3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)cc21
InChIInChI=1S/C47H46F3N13O4S/c1-57-38-23-29(6-9-32(38)43(56-57)62-15-11-39(64)53-46(62)67)34-10-14-58(26-47(34,49)50)25-40(65)60-18-16-59(17-19-60)31-7-4-28(5-8-31)30-21-35(48)33-24-63(55-36(33)22-30)42(44(66)54-45-51-12-20-68-45)41-37-3-2-13-61(37)27-52-41/h4-9,12,20-24,27,34,42H,2-3,10-11,13-19,25-26H2,1H3,(H,51,54,66)(H,53,64,67)/t34-,42?/m1/s1
InChIKeyISHVICZRBRPGTK-WUPZQDQRSA-N
XLogP5.78
TPSA171.65 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.03
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 156515738) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc([C@H]3CCN(CC(=O)N4CCN(c5ccc(-c6cc(F)c7cn(C(C(=O)Nc8nccs8)c8ncn9c8CCC9)nc7c6)cc5)CC4)CC3(F)F)cc21.
What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is ISHVICZRBRPGTK-WUPZQDQRSA-N. The full InChI is InChI=1S/C47H46F3N13O4S/c1-57-38-23-29(6-9-32(38)43(56-57)62-15-11-39(64)53-46(62)67)34-10-14-58(26-47(34,49)50)25-40(65)60-18-16-59(17-19-60)31-7-4-28(5-8-31)30-21-35(48)33-24-63(55-36(33)22-30)42(44(66)54-45-51-12-20-68-45)41-37-3-2-13-61(37)27-52-41/h4-9,12,20-24,27,34,42H,2-3,10-11,13-19,25-26H2,1H3,(H,51,54,66)(H,53,64,67)/t34-,42?/m1/s1.
What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 946.03 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[6-[4-[4-[2-[(4R)-4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]piperazin-1-yl]phenyl]-4-fluoroindazol-2-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 156515738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).