(2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C46H51ClF2N6O5 — CID 175713614

IUPAC(2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC4(CCCCC4)CC2)C3)c1Cl
InChIInChI=1S/C46H51ClF2N6O5/c1-27-30(9-6-10-31(27)43-52-34-23-28(25-55-21-8-13-37(55)44(57)58)38(60-45(48)49)24-39(34)59-43)32-11-7-12-33(40(32)47)51-42(56)41-50-35-26-54(22-16-36(35)53(41)2)29-14-19-46(20-15-29)17-4-3-5-18-46/h6-7,9-12,23-24,29,37,45H,3-5,8,13-22,25-26H2,1-2H3,(H,51,56)(H,57,58)/t37-/m0/s1
InChIKeyYDZNQSXZOCSBGS-QNGWXLTQSA-N
MW841.40 g/mol
LogP10.01
Rot. Bonds10

About (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175713614) has the molecular formula C46H51ClF2N6O5 and a molecular weight of 841.40 g/mol. Its IUPAC name is (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID175713614
Molecular FormulaC46H51ClF2N6O5
Molecular Weight841.40 g/mol
Exact Mass840.36
IUPAC Name(2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC4(CCCCC4)CC2)C3)c1Cl
InChIInChI=1S/C46H51ClF2N6O5/c1-27-30(9-6-10-31(27)43-52-34-23-28(25-55-21-8-13-37(55)44(57)58)38(60-45(48)49)24-39(34)59-43)32-11-7-12-33(40(32)47)51-42(56)41-50-35-26-54(22-16-36(35)53(41)2)29-14-19-46(20-15-29)17-4-3-5-18-46/h6-7,9-12,23-24,29,37,45H,3-5,8,13-22,25-26H2,1-2H3,(H,51,56)(H,57,58)/t37-/m0/s1
InChIKeyYDZNQSXZOCSBGS-QNGWXLTQSA-N
XLogP10.01
TPSA125.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.40
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175713614) is (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C2CCC4(CCCCC4)CC2)C3)c1Cl.
What is the InChIKey of (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YDZNQSXZOCSBGS-QNGWXLTQSA-N. The full InChI is InChI=1S/C46H51ClF2N6O5/c1-27-30(9-6-10-31(27)43-52-34-23-28(25-55-21-8-13-37(55)44(57)58)38(60-45(48)49)24-39(34)59-43)32-11-7-12-33(40(32)47)51-42(56)41-50-35-26-54(22-16-36(35)53(41)2)29-14-19-46(20-15-29)17-4-3-5-18-46/h6-7,9-12,23-24,29,37,45H,3-5,8,13-22,25-26H2,1-2H3,(H,51,56)(H,57,58)/t37-/m0/s1.
What are the key properties of (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 841.40 g/mol, XLogP of 10.01, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[3-[2-chloro-3-[(1-methyl-5-spiro[5.5]undecan-3-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-6-(difluoromethoxy)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175713614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).