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]methanesulfonamide

C34H37FN6O4S — CID 156829494

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]methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(NS(C)(=O)=O)c5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H37FN6O4S/c1-20-32(37-41-17-25(14-31(45-2)33(20)41)34(42)39-18-26(35)15-27(36)19-39)30-13-24-10-9-23(12-29(24)40(30)16-21-7-8-21)22-5-4-6-28(11-22)38-46(3,43)44/h4-6,9-14,17,21,26-27,38H,7-8,15-16,18-19,36H2,1-3H3/t26-,27-/m1/s1
InChIKeyCLNAMNKXZHHWES-KAYWLYCHSA-N
MW644.77 g/mol
LogP5.23
Rot. Bonds8

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]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]methanesulfonamide (PubChem CID 156829494) has the molecular formula C34H37FN6O4S and a molecular weight of 644.77 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]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]methanesulfonamide
PubChem CID156829494
Molecular FormulaC34H37FN6O4S
Molecular Weight644.77 g/mol
Exact Mass644.26
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]methanesulfonamide
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(NS(C)(=O)=O)c5)cc4n3CC3CC3)c(C)c12
InChIInChI=1S/C34H37FN6O4S/c1-20-32(37-41-17-25(14-31(45-2)33(20)41)34(42)39-18-26(35)15-27(36)19-39)30-13-24-10-9-23(12-29(24)40(30)16-21-7-8-21)22-5-4-6-28(11-22)38-46(3,43)44/h4-6,9-14,17,21,26-27,38H,7-8,15-16,18-19,36H2,1-3H3/t26-,27-/m1/s1
InChIKeyCLNAMNKXZHHWES-KAYWLYCHSA-N
XLogP5.23
TPSA123.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 55.23
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]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]methanesulfonamide (CID 156829494) 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]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]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]methanesulfonamide is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4ccc(-c5cccc(NS(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]methanesulfonamide?
The InChIKey is CLNAMNKXZHHWES-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H37FN6O4S/c1-20-32(37-41-17-25(14-31(45-2)33(20)41)34(42)39-18-26(35)15-27(36)19-39)30-13-24-10-9-23(12-29(24)40(30)16-21-7-8-21)22-5-4-6-28(11-22)38-46(3,43)44/h4-6,9-14,17,21,26-27,38H,7-8,15-16,18-19,36H2,1-3H3/t26-,27-/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]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]methanesulfonamide has a molecular weight of 644.77 g/mol, XLogP of 5.23, 8 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]methanesulfonamide is sourced from PubChem (CID 156829494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).