(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide

C51H51ClF6N10O5 — CID 171627997

IUPAC(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cc(-c3ncc4c(C(=O)N5CC[C@@H](c6cc(F)cc(Cl)c6)[C@H](NC(=O)[C@]6(C)CCCN6)C5)cccn34)cn3cncc23)CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C51H51ClF6N10O5/c1-27(2)43(64-49(73)51(56,57)58)45(69)62-39-24-66(13-8-36(39)29-16-33(54)20-34(55)17-29)47(71)38-18-30(23-67-26-59-21-41(38)67)44-60-22-42-37(6-4-11-68(42)44)46(70)65-12-7-35(28-14-31(52)19-32(53)15-28)40(25-65)63-48(72)50(3)9-5-10-61-50/h4,6,11,14-23,26-27,35-36,39-40,43,61H,5,7-10,12-13,24-25H2,1-3H3,(H,62,69)(H,63,72)(H,64,73)/t35-,36-,39+,40+,43+,50-/m0/s1
InChIKeyBRAVLBXTLSRJID-DWTXGNDWSA-N
MW1033.47 g/mol
LogP6.79
Rot. Bonds11

About (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide

(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 171627997) has the molecular formula C51H51ClF6N10O5 and a molecular weight of 1033.47 g/mol. Its IUPAC name is (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide
PubChem CID171627997
Molecular FormulaC51H51ClF6N10O5
Molecular Weight1033.47 g/mol
Exact Mass1032.36
IUPAC Name(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cc(-c3ncc4c(C(=O)N5CC[C@@H](c6cc(F)cc(Cl)c6)[C@H](NC(=O)[C@]6(C)CCCN6)C5)cccn34)cn3cncc23)CC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C51H51ClF6N10O5/c1-27(2)43(64-49(73)51(56,57)58)45(69)62-39-24-66(13-8-36(39)29-16-33(54)20-34(55)17-29)47(71)38-18-30(23-67-26-59-21-41(38)67)44-60-22-42-37(6-4-11-68(42)44)46(70)65-12-7-35(28-14-31(52)19-32(53)15-28)40(25-65)63-48(72)50(3)9-5-10-61-50/h4,6,11,14-23,26-27,35-36,39-40,43,61H,5,7-10,12-13,24-25H2,1-3H3,(H,62,69)(H,63,72)(H,64,73)/t35-,36-,39+,40+,43+,50-/m0/s1
InChIKeyBRAVLBXTLSRJID-DWTXGNDWSA-N
XLogP6.79
TPSA174.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.47
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

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CID 76902942
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-chloro-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 90282975
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CID 139487661
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2-[3-acetyl-5-(pyrimidin-5-ylamino)pyrrolo[2,3-c]pyridin-1-yl]-N-[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-N-cyclopropylacetamide
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CID 130300196

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide (CID 171627997) is (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide is CC(C)[C@@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CN(C(=O)c2cc(-c3ncc4c(C(=O)N5CC[C@@H](c6cc(F)cc(Cl)c6)[C@H](NC(=O)[C@]6(C)CCCN6)C5)cccn34)cn3cncc23)CC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is BRAVLBXTLSRJID-DWTXGNDWSA-N. The full InChI is InChI=1S/C51H51ClF6N10O5/c1-27(2)43(64-49(73)51(56,57)58)45(69)62-39-24-66(13-8-36(39)29-16-33(54)20-34(55)17-29)47(71)38-18-30(23-67-26-59-21-41(38)67)44-60-22-42-37(6-4-11-68(42)44)46(70)65-12-7-35(28-14-31(52)19-32(53)15-28)40(25-65)63-48(72)50(3)9-5-10-61-50/h4,6,11,14-23,26-27,35-36,39-40,43,61H,5,7-10,12-13,24-25H2,1-3H3,(H,62,69)(H,63,72)(H,64,73)/t35-,36-,39+,40+,43+,50-/m0/s1.
What are the key properties of (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide?
(2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 1033.47 g/mol, XLogP of 6.79, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4S)-4-(3-chloro-5-fluorophenyl)-1-[3-[8-[(3S,4S)-4-(3,5-difluorophenyl)-3-[[(2R)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]piperidine-1-carbonyl]imidazo[1,5-a]pyridin-6-yl]imidazo[1,5-a]pyridine-8-carbonyl]piperidin-3-yl]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 171627997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).