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]-3-methylbutan-1-one

C36H44F2N6O2 — CID 156828889

IUPAC1-[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]-3-methylbutan-1-one
SMILESCc1c(-c2cc3cc(F)cc(C4CCN(C(=O)CC(C)C)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C36H44F2N6O2/c1-21(2)12-33(45)41-10-8-24(9-11-41)30-16-27(37)13-26-14-32(43(35(26)30)17-23-4-5-23)34-22(3)31-7-6-25(18-44(31)40-34)36(46)42-19-28(38)15-29(39)20-42/h6-7,13-14,16,18,21,23-24,28-29H,4-5,8-12,15,17,19-20,39H2,1-3H3/t28-,29-/m1/s1
InChIKeyZMFZTCYELZMIET-FQLXRVMXSA-N
MW630.78 g/mol
LogP6.08
Rot. Bonds7

About 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]-3-methylbutan-1-one

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]-3-methylbutan-1-one (PubChem CID 156828889) has the molecular formula C36H44F2N6O2 and a molecular weight of 630.78 g/mol. Its IUPAC name is 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]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[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]-3-methylbutan-1-one
PubChem CID156828889
Molecular FormulaC36H44F2N6O2
Molecular Weight630.78 g/mol
Exact Mass630.35
IUPAC Name1-[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]-3-methylbutan-1-one
SMILESCc1c(-c2cc3cc(F)cc(C4CCN(C(=O)CC(C)C)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C36H44F2N6O2/c1-21(2)12-33(45)41-10-8-24(9-11-41)30-16-27(37)13-26-14-32(43(35(26)30)17-23-4-5-23)34-22(3)31-7-6-25(18-44(31)40-34)36(46)42-19-28(38)15-29(39)20-42/h6-7,13-14,16,18,21,23-24,28-29H,4-5,8-12,15,17,19-20,39H2,1-3H3/t28-,29-/m1/s1
InChIKeyZMFZTCYELZMIET-FQLXRVMXSA-N
XLogP6.08
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.78
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methylbutan-1-one?
The IUPAC name of 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]-3-methylbutan-1-one (CID 156828889) is 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]-3-methylbutan-1-one.
What is the SMILES notation for 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]-3-methylbutan-1-one?
The canonical SMILES for 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]-3-methylbutan-1-one is Cc1c(-c2cc3cc(F)cc(C4CCN(C(=O)CC(C)C)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12.
What is the InChIKey of 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]-3-methylbutan-1-one?
The InChIKey is ZMFZTCYELZMIET-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H44F2N6O2/c1-21(2)12-33(45)41-10-8-24(9-11-41)30-16-27(37)13-26-14-32(43(35(26)30)17-23-4-5-23)34-22(3)31-7-6-25(18-44(31)40-34)36(46)42-19-28(38)15-29(39)20-42/h6-7,13-14,16,18,21,23-24,28-29H,4-5,8-12,15,17,19-20,39H2,1-3H3/t28-,29-/m1/s1.
What are the key properties of 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]-3-methylbutan-1-one?
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]-3-methylbutan-1-one has a molecular weight of 630.78 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-methylbutan-1-one is sourced from PubChem (CID 156828889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).