N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine

C38H45ClFN9 — CID 155428361

IUPACN-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine
SMILESC/C=C(\Nc1ncc[nH]1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCC(CN5CCC(C)C5)CC4)cc3)c(C)c2n1
InChIInChI=1S/C38H45ClFN9/c1-4-33(44-38-41-12-13-42-38)37(36-34-17-28(40)21-48(34)23-43-36)49-22-31-32(39)18-30(25(3)35(31)45-49)27-5-7-29(8-6-27)47-15-10-26(11-16-47)20-46-14-9-24(2)19-46/h4-8,12-13,18,22-24,26,28,37H,9-11,14-17,19-21H2,1-3H3,(H2,41,42,44)/b33-4-/t24?,28-,37?/m1/s1
InChIKeyLFOFUHURCRTFNM-YDHLTHRFSA-N
MW682.29 g/mol
LogP7.64
Rot. Bonds9

About N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine

N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine (PubChem CID 155428361) has the molecular formula C38H45ClFN9 and a molecular weight of 682.29 g/mol. Its IUPAC name is N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine
PubChem CID155428361
Molecular FormulaC38H45ClFN9
Molecular Weight682.29 g/mol
Exact Mass681.35
IUPAC NameN-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine
SMILESC/C=C(\Nc1ncc[nH]1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCC(CN5CCC(C)C5)CC4)cc3)c(C)c2n1
InChIInChI=1S/C38H45ClFN9/c1-4-33(44-38-41-12-13-42-38)37(36-34-17-28(40)21-48(34)23-43-36)49-22-31-32(39)18-30(25(3)35(31)45-49)27-5-7-29(8-6-27)47-15-10-26(11-16-47)20-46-14-9-24(2)19-46/h4-8,12-13,18,22-24,26,28,37H,9-11,14-17,19-21H2,1-3H3,(H2,41,42,44)/b33-4-/t24?,28-,37?/m1/s1
InChIKeyLFOFUHURCRTFNM-YDHLTHRFSA-N
XLogP7.64
TPSA82.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.29
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine?
The IUPAC name of N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine (CID 155428361) is N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine.
What is the SMILES notation for N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine?
The canonical SMILES for N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine is C/C=C(\Nc1ncc[nH]1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCC(CN5CCC(C)C5)CC4)cc3)c(C)c2n1.
What is the InChIKey of N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine?
The InChIKey is LFOFUHURCRTFNM-YDHLTHRFSA-N. The full InChI is InChI=1S/C38H45ClFN9/c1-4-33(44-38-41-12-13-42-38)37(36-34-17-28(40)21-48(34)23-43-36)49-22-31-32(39)18-30(25(3)35(31)45-49)27-5-7-29(8-6-27)47-15-10-26(11-16-47)20-46-14-9-24(2)19-46/h4-8,12-13,18,22-24,26,28,37H,9-11,14-17,19-21H2,1-3H3,(H2,41,42,44)/b33-4-/t24?,28-,37?/m1/s1.
What are the key properties of N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine?
N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine has a molecular weight of 682.29 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-chloro-7-methyl-6-[4-[4-[(3-methylpyrrolidin-1-yl)methyl]piperidin-1-yl]phenyl]indazol-2-yl]-1-[(6R)-6-fluoro-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]but-2-en-2-yl]-1H-imidazol-2-amine is sourced from PubChem (CID 155428361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).