N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide

C35H39FN6O4S — CID 156828946

IUPACN-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(CNS(C)(=O)=O)c5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H39FN6O4S/c1-21-33(39-42-18-27(14-32(46-2)34(21)42)35(43)40-19-28(36)15-29(37)20-40)31-13-26-10-9-25(12-30(26)41(31)17-22-7-8-22)24-6-4-5-23(11-24)16-38-47(3,44)45/h4-6,9-14,18,22,28-29,38H,7-8,15-17,19-20,37H2,1-3H3/t28-,29-/m1/s1
InChIKeyWDTIOTGJJKOBFJ-FQLXRVMXSA-N
MW658.80 g/mol
LogP4.91
Rot. Bonds9

About N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide

N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide (PubChem CID 156828946) has the molecular formula C35H39FN6O4S and a molecular weight of 658.80 g/mol. Its IUPAC name is N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide
PubChem CID156828946
Molecular FormulaC35H39FN6O4S
Molecular Weight658.80 g/mol
Exact Mass658.27
IUPAC NameN-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(CNS(C)(=O)=O)c5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C35H39FN6O4S/c1-21-33(39-42-18-27(14-32(46-2)34(21)42)35(43)40-19-28(36)15-29(37)20-40)31-13-26-10-9-25(12-30(26)41(31)17-22-7-8-22)24-6-4-5-23(11-24)16-38-47(3,44)45/h4-6,9-14,18,22,28-29,38H,7-8,15-17,19-20,37H2,1-3H3/t28-,29-/m1/s1
InChIKeyWDTIOTGJJKOBFJ-FQLXRVMXSA-N
XLogP4.91
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.80
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide (CID 156828946) is N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(CNS(C)(=O)=O)c5)cc4n3CC3CC3)c(C)c12.
What is the InChIKey of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is WDTIOTGJJKOBFJ-FQLXRVMXSA-N. The full InChI is InChI=1S/C35H39FN6O4S/c1-21-33(39-42-18-27(14-32(46-2)34(21)42)35(43)40-19-28(36)15-29(37)20-40)31-13-26-10-9-25(12-30(26)41(31)17-22-7-8-22)24-6-4-5-23(11-24)16-38-47(3,44)45/h4-6,9-14,18,22,28-29,38H,7-8,15-17,19-20,37H2,1-3H3/t28-,29-/m1/s1.
What are the key properties of N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 658.80 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-6-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 156828946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).