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

C36H45FN6O2 — CID 156828954

IUPAC1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCc1c(-c2cc3cccc(C4CCN(C(=O)CC(C)C)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C36H45FN6O2/c1-22(2)15-33(44)40-13-11-25(12-14-40)30-6-4-5-26-16-32(42(35(26)30)18-24-7-8-24)34-23(3)31-10-9-27(19-43(31)39-34)36(45)41-20-28(37)17-29(38)21-41/h4-6,9-10,16,19,22,24-25,28-29H,7-8,11-15,17-18,20-21,38H2,1-3H3/t28-,29-/m1/s1
InChIKeyQYKCVISYGFTDBH-FQLXRVMXSA-N
MW612.79 g/mol
LogP5.94
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)indol-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)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 156828954) has the molecular formula C36H45FN6O2 and a molecular weight of 612.79 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)indol-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)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID156828954
Molecular FormulaC36H45FN6O2
Molecular Weight612.79 g/mol
Exact Mass612.36
IUPAC Name1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCc1c(-c2cc3cccc(C4CCN(C(=O)CC(C)C)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C36H45FN6O2/c1-22(2)15-33(44)40-13-11-25(12-14-40)30-6-4-5-26-16-32(42(35(26)30)18-24-7-8-24)34-23(3)31-10-9-27(19-43(31)39-34)36(45)41-20-28(37)17-29(38)21-41/h4-6,9-10,16,19,22,24-25,28-29H,7-8,11-15,17-18,20-21,38H2,1-3H3/t28-,29-/m1/s1
InChIKeyQYKCVISYGFTDBH-FQLXRVMXSA-N
XLogP5.94
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 55.94
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)indol-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)indol-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)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 156828954) is 1-[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-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)indol-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)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one is Cc1c(-c2cc3cccc(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)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QYKCVISYGFTDBH-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H45FN6O2/c1-22(2)15-33(44)40-13-11-25(12-14-40)30-6-4-5-26-16-32(42(35(26)30)18-24-7-8-24)34-23(3)31-10-9-27(19-43(31)39-34)36(45)41-20-28(37)17-29(38)21-41/h4-6,9-10,16,19,22,24-25,28-29H,7-8,11-15,17-18,20-21,38H2,1-3H3/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)indol-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)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 612.79 g/mol, XLogP of 5.94, 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)indol-7-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 156828954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).