N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C62H51F8N13O2 — CID 146536070

IUPACN-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4C4CC4CCC(N)(c4ccncc4)c4ccc(F)c(NC(=O)c5cc(C(F)(F)F)nn5-c5ccc6ccnc(N)c6c5)c4)c4ccccc4)ccc3F)cc12
InChIInChI=1S/C62H51F8N13O2/c63-47-12-8-37(26-49(47)78-58(84)51-30-53(61(65,66)67)80-82(51)41-10-6-33-15-22-75-56(71)45(33)28-41)55(35-4-2-1-3-5-35)77-32-38-25-44(38)43-24-36(43)14-19-60(73,39-17-20-74-21-18-39)40-9-13-48(64)50(27-40)79-59(85)52-31-54(62(68,69)70)81-83(52)42-11-7-34-16-23-76-57(72)46(34)29-42/h1-13,15-18,20-23,26-31,36,38,43-44,55,77H,14,19,24-25,32,73H2,(H2,71,75)(H2,72,76)(H,78,84)(H,79,85)
InChIKeyXUKXPIBXRRLKLO-UHFFFAOYSA-N
MW1162.16 g/mol
LogP12.17
Rot. Bonds17

About N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 146536070) has the molecular formula C62H51F8N13O2 and a molecular weight of 1162.16 g/mol. Its IUPAC name is N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID146536070
Molecular FormulaC62H51F8N13O2
Molecular Weight1162.16 g/mol
Exact Mass1161.42
IUPAC NameN-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4C4CC4CCC(N)(c4ccncc4)c4ccc(F)c(NC(=O)c5cc(C(F)(F)F)nn5-c5ccc6ccnc(N)c6c5)c4)c4ccccc4)ccc3F)cc12
InChIInChI=1S/C62H51F8N13O2/c63-47-12-8-37(26-49(47)78-58(84)51-30-53(61(65,66)67)80-82(51)41-10-6-33-15-22-75-56(71)45(33)28-41)55(35-4-2-1-3-5-35)77-32-38-25-44(38)43-24-36(43)14-19-60(73,39-17-20-74-21-18-39)40-9-13-48(64)50(27-40)79-59(85)52-31-54(62(68,69)70)81-83(52)42-11-7-34-16-23-76-57(72)46(34)29-42/h1-13,15-18,20-23,26-31,36,38,43-44,55,77H,14,19,24-25,32,73H2,(H2,71,75)(H2,72,76)(H,78,84)(H,79,85)
InChIKeyXUKXPIBXRRLKLO-UHFFFAOYSA-N
XLogP12.17
TPSA222.60 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001162.16
LogP ≤ 512.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 146536070) is N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1nccc2ccc(-n3nc(C(F)(F)F)cc3C(=O)Nc3cc(C(NCC4CC4C4CC4CCC(N)(c4ccncc4)c4ccc(F)c(NC(=O)c5cc(C(F)(F)F)nn5-c5ccc6ccnc(N)c6c5)c4)c4ccccc4)ccc3F)cc12.
What is the InChIKey of N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is XUKXPIBXRRLKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H51F8N13O2/c63-47-12-8-37(26-49(47)78-58(84)51-30-53(61(65,66)67)80-82(51)41-10-6-33-15-22-75-56(71)45(33)28-41)55(35-4-2-1-3-5-35)77-32-38-25-44(38)43-24-36(43)14-19-60(73,39-17-20-74-21-18-39)40-9-13-48(64)50(27-40)79-59(85)52-31-54(62(68,69)70)81-83(52)42-11-7-34-16-23-76-57(72)46(34)29-42/h1-13,15-18,20-23,26-31,36,38,43-44,55,77H,14,19,24-25,32,73H2,(H2,71,75)(H2,72,76)(H,78,84)(H,79,85).
What are the key properties of N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 1162.16 g/mol, XLogP of 12.17, 17 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[[2-[2-[3-amino-3-[3-[[1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]-4-fluorophenyl]-3-pyridin-4-ylpropyl]cyclopropyl]cyclopropyl]methylamino]-phenylmethyl]-2-fluorophenyl]-1-(1-aminoisoquinolin-7-yl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 146536070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).