(2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one

C33H39FN6O3 — CID 156828991

IUPAC(2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1CC(c2cccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)C1
InChIInChI=1S/C33H39FN6O3/c1-19-28-10-9-23(33(42)38-17-25(34)12-26(35)18-38)16-40(28)36-30(19)29-11-22-5-4-6-27(31(22)39(29)13-21-7-8-21)24-14-37(15-24)32(41)20(2)43-3/h4-6,9-11,16,20-21,24-26H,7-8,12-15,17-18,35H2,1-3H3/t20-,25+,26+/m0/s1
InChIKeyPLZPLPCERVJEBV-GKBBYZSKSA-N
MW586.71 g/mol
LogP4.15
Rot. Bonds7

About (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one

(2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one (PubChem CID 156828991) has the molecular formula C33H39FN6O3 and a molecular weight of 586.71 g/mol. Its IUPAC name is (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one
PubChem CID156828991
Molecular FormulaC33H39FN6O3
Molecular Weight586.71 g/mol
Exact Mass586.31
IUPAC Name(2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1CC(c2cccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)C1
InChIInChI=1S/C33H39FN6O3/c1-19-28-10-9-23(33(42)38-17-25(34)12-26(35)18-38)16-40(28)36-30(19)29-11-22-5-4-6-27(31(22)39(29)13-21-7-8-21)24-14-37(15-24)32(41)20(2)43-3/h4-6,9-11,16,20-21,24-26H,7-8,12-15,17-18,35H2,1-3H3/t20-,25+,26+/m0/s1
InChIKeyPLZPLPCERVJEBV-GKBBYZSKSA-N
XLogP4.15
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.71
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one?
The IUPAC name of (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one (CID 156828991) is (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one.
What is the SMILES notation for (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one?
The canonical SMILES for (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one is CO[C@@H](C)C(=O)N1CC(c2cccc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)C1.
What is the InChIKey of (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one?
The InChIKey is PLZPLPCERVJEBV-GKBBYZSKSA-N. The full InChI is InChI=1S/C33H39FN6O3/c1-19-28-10-9-23(33(42)38-17-25(34)12-26(35)18-38)16-40(28)36-30(19)29-11-22-5-4-6-27(31(22)39(29)13-21-7-8-21)24-14-37(15-24)32(41)20(2)43-3/h4-6,9-11,16,20-21,24-26H,7-8,12-15,17-18,35H2,1-3H3/t20-,25+,26+/m0/s1.
What are the key properties of (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one?
(2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one has a molecular weight of 586.71 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 156828991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).