6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide

C49H35F3N16O2 — CID 137387712

IUPAC6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)nc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6cc(C(=O)Nc7ccncc7C(F)(F)F)[nH]c6c5)n4)n3)cc2[nH]1
InChIInChI=1S/C49H35F3N16O2/c1-68(2)48(70)41-17-26-3-5-27(18-38(26)60-41)45-54-14-12-42(65-45)61-36-10-9-33(30-22-55-56-23-30)62-44(36)39-20-43(58-31-7-8-34-29(15-31)21-57-67-34)66-46(63-39)28-6-4-25-16-40(59-37(25)19-28)47(69)64-35-11-13-53-24-32(35)49(50,51)52/h3-24,59-60H,1-2H3,(H,55,56)(H,57,67)(H,53,64,69)(H,54,61,65)(H,58,63,66)
InChIKeyGECSRRXUDLTECR-UHFFFAOYSA-N
MW936.92 g/mol
LogP9.75
Rot. Bonds11

About 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide

6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide (PubChem CID 137387712) has the molecular formula C49H35F3N16O2 and a molecular weight of 936.92 g/mol. Its IUPAC name is 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
PubChem CID137387712
Molecular FormulaC49H35F3N16O2
Molecular Weight936.92 g/mol
Exact Mass936.31
IUPAC Name6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide
SMILESCN(C)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)nc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6cc(C(=O)Nc7ccncc7C(F)(F)F)[nH]c6c5)n4)n3)cc2[nH]1
InChIInChI=1S/C49H35F3N16O2/c1-68(2)48(70)41-17-26-3-5-27(18-38(26)60-41)45-54-14-12-42(65-45)61-36-10-9-33(30-22-55-56-23-30)62-44(36)39-20-43(58-31-7-8-34-29(15-31)21-57-67-34)66-46(63-39)28-6-4-25-16-40(59-37(25)19-28)47(69)64-35-11-13-53-24-32(35)49(50,51)52/h3-24,59-60H,1-2H3,(H,55,56)(H,57,67)(H,53,64,69)(H,54,61,65)(H,58,63,66)
InChIKeyGECSRRXUDLTECR-UHFFFAOYSA-N
XLogP9.75
TPSA239.75 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.92
LogP ≤ 59.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The IUPAC name of 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide (CID 137387712) is 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide.
What is the SMILES notation for 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The canonical SMILES for 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)nc4-c4cc(Nc5ccc6[nH]ncc6c5)nc(-c5ccc6cc(C(=O)Nc7ccncc7C(F)(F)F)[nH]c6c5)n4)n3)cc2[nH]1.
What is the InChIKey of 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
The InChIKey is GECSRRXUDLTECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35F3N16O2/c1-68(2)48(70)41-17-26-3-5-27(18-38(26)60-41)45-54-14-12-42(65-45)61-36-10-9-33(30-22-55-56-23-30)62-44(36)39-20-43(58-31-7-8-34-29(15-31)21-57-67-34)66-46(63-39)28-6-4-25-16-40(59-37(25)19-28)47(69)64-35-11-13-53-24-32(35)49(50,51)52/h3-24,59-60H,1-2H3,(H,55,56)(H,57,67)(H,53,64,69)(H,54,61,65)(H,58,63,66).
What are the key properties of 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide?
6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide has a molecular weight of 936.92 g/mol, XLogP of 9.75, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[6-(1H-indazol-5-ylamino)-2-[2-[[3-(trifluoromethyl)-4-pyridinyl]carbamoyl]-1H-indol-6-yl]pyrimidin-4-yl]-6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrimidin-2-yl]-N,N-dimethyl-1H-indole-2-carboxamide is sourced from PubChem (CID 137387712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).