[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]-(oxan-2-yl)methanone

C37H44F2N6O3 — CID 156829134

IUPAC[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]-(oxan-2-yl)methanone
SMILESCc1c(-c2cc3cc(F)cc(C4CCN(C(=O)C5CCCCO5)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C37H44F2N6O3/c1-22-31-8-7-25(36(46)43-20-28(39)16-29(40)21-43)19-45(31)41-34(22)32-15-26-14-27(38)17-30(35(26)44(32)18-23-5-6-23)24-9-11-42(12-10-24)37(47)33-4-2-3-13-48-33/h7-8,14-15,17,19,23-24,28-29,33H,2-6,9-13,16,18,20-21,40H2,1H3/t28-,29-,33?/m1/s1
InChIKeyWEWLLXCSTPXCAE-GTJYFZDJSA-N
MW658.79 g/mol
LogP5.60
Rot. Bonds6

About [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]-(oxan-2-yl)methanone

[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]-(oxan-2-yl)methanone (PubChem CID 156829134) has the molecular formula C37H44F2N6O3 and a molecular weight of 658.79 g/mol. Its IUPAC name is [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]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[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]-(oxan-2-yl)methanone
PubChem CID156829134
Molecular FormulaC37H44F2N6O3
Molecular Weight658.79 g/mol
Exact Mass658.34
IUPAC Name[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]-(oxan-2-yl)methanone
SMILESCc1c(-c2cc3cc(F)cc(C4CCN(C(=O)C5CCCCO5)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12
InChIInChI=1S/C37H44F2N6O3/c1-22-31-8-7-25(36(46)43-20-28(39)16-29(40)21-43)19-45(31)41-34(22)32-15-26-14-27(38)17-30(35(26)44(32)18-23-5-6-23)24-9-11-42(12-10-24)37(47)33-4-2-3-13-48-33/h7-8,14-15,17,19,23-24,28-29,33H,2-6,9-13,16,18,20-21,40H2,1H3/t28-,29-,33?/m1/s1
InChIKeyWEWLLXCSTPXCAE-GTJYFZDJSA-N
XLogP5.60
TPSA98.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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]-(oxan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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]-(oxan-2-yl)methanone?
The IUPAC name of [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]-(oxan-2-yl)methanone (CID 156829134) is [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]-(oxan-2-yl)methanone.
What is the SMILES notation for [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]-(oxan-2-yl)methanone?
The canonical SMILES for [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]-(oxan-2-yl)methanone is Cc1c(-c2cc3cc(F)cc(C4CCN(C(=O)C5CCCCO5)CC4)c3n2CC2CC2)nn2cc(C(=O)N3C[C@H](N)C[C@@H](F)C3)ccc12.
What is the InChIKey of [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]-(oxan-2-yl)methanone?
The InChIKey is WEWLLXCSTPXCAE-GTJYFZDJSA-N. The full InChI is InChI=1S/C37H44F2N6O3/c1-22-31-8-7-25(36(46)43-20-28(39)16-29(40)21-43)19-45(31)41-34(22)32-15-26-14-27(38)17-30(35(26)44(32)18-23-5-6-23)24-9-11-42(12-10-24)37(47)33-4-2-3-13-48-33/h7-8,14-15,17,19,23-24,28-29,33H,2-6,9-13,16,18,20-21,40H2,1H3/t28-,29-,33?/m1/s1.
What are the key properties of [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]-(oxan-2-yl)methanone?
[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]-(oxan-2-yl)methanone has a molecular weight of 658.79 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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]-(oxan-2-yl)methanone is sourced from PubChem (CID 156829134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).