(2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one

C35H42F2N6O3 — CID 156829278

IUPAC(2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1CCC(c2cc(F)cc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C35H42F2N6O3/c1-20-30-7-6-24(35(45)41-18-27(37)14-28(38)19-41)17-43(30)39-32(20)31-13-25-12-26(36)15-29(33(25)42(31)16-22-4-5-22)23-8-10-40(11-9-23)34(44)21(2)46-3/h6-7,12-13,15,17,21-23,27-28H,4-5,8-11,14,16,18-19,38H2,1-3H3/t21-,27+,28+/m0/s1
InChIKeyPGEGCKMBGITENY-GJJMEYSYSA-N
MW632.76 g/mol
LogP5.07
Rot. Bonds7

About (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one

(2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one (PubChem CID 156829278) has the molecular formula C35H42F2N6O3 and a molecular weight of 632.76 g/mol. Its IUPAC name is (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one
PubChem CID156829278
Molecular FormulaC35H42F2N6O3
Molecular Weight632.76 g/mol
Exact Mass632.33
IUPAC Name(2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one
SMILESCO[C@@H](C)C(=O)N1CCC(c2cc(F)cc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)CC1
InChIInChI=1S/C35H42F2N6O3/c1-20-30-7-6-24(35(45)41-18-27(37)14-28(38)19-41)17-43(30)39-32(20)31-13-25-12-26(36)15-29(33(25)42(31)16-22-4-5-22)23-8-10-40(11-9-23)34(44)21(2)46-3/h6-7,12-13,15,17,21-23,27-28H,4-5,8-11,14,16,18-19,38H2,1-3H3/t21-,27+,28+/m0/s1
InChIKeyPGEGCKMBGITENY-GJJMEYSYSA-N
XLogP5.07
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one?
The IUPAC name of (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one (CID 156829278) is (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one.
What is the SMILES notation for (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one?
The canonical SMILES for (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one is CO[C@@H](C)C(=O)N1CCC(c2cc(F)cc3cc(-c4nn5cc(C(=O)N6C[C@H](N)C[C@@H](F)C6)ccc5c4C)n(CC4CC4)c23)CC1.
What is the InChIKey of (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one?
The InChIKey is PGEGCKMBGITENY-GJJMEYSYSA-N. The full InChI is InChI=1S/C35H42F2N6O3/c1-20-30-7-6-24(35(45)41-18-27(37)14-28(38)19-41)17-43(30)39-32(20)31-13-25-12-26(36)15-29(33(25)42(31)16-22-4-5-22)23-8-10-40(11-9-23)34(44)21(2)46-3/h6-7,12-13,15,17,21-23,27-28H,4-5,8-11,14,16,18-19,38H2,1-3H3/t21-,27+,28+/m0/s1.
What are the key properties of (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one?
(2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one has a molecular weight of 632.76 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)-5-fluoroindol-7-yl]piperidin-1-yl]-2-methoxypropan-1-one is sourced from PubChem (CID 156829278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).