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

C38H47FN6O4 — CID 156828835

IUPAC[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(C5CCN(C(=O)C6CCCCO6)CC5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C38H47FN6O4/c1-23-34(41-45-20-27(17-33(48-2)35(23)45)37(46)43-21-28(39)18-29(40)22-43)31-16-26-6-5-7-30(36(26)44(31)19-24-9-10-24)25-11-13-42(14-12-25)38(47)32-8-3-4-15-49-32/h5-7,16-17,20,24-25,28-29,32H,3-4,8-15,18-19,21-22,40H2,1-2H3/t28-,29-,32?/m1/s1
InChIKeySNNNZHWSCFQNSS-HDXVINNVSA-N
MW670.83 g/mol
LogP5.47
Rot. Bonds7

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

[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone (PubChem CID 156828835) has the molecular formula C38H47FN6O4 and a molecular weight of 670.83 g/mol. Its IUPAC name is [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone.

Molecular Properties

Compound Name[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone
PubChem CID156828835
Molecular FormulaC38H47FN6O4
Molecular Weight670.83 g/mol
Exact Mass670.36
IUPAC Name[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone
SMILESCOc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(C5CCN(C(=O)C6CCCCO6)CC5)c4n3CC3CC3)c(C)c12
InChIInChI=1S/C38H47FN6O4/c1-23-34(41-45-20-27(17-33(48-2)35(23)45)37(46)43-21-28(39)18-29(40)22-43)31-16-26-6-5-7-30(36(26)44(31)19-24-9-10-24)25-11-13-42(14-12-25)38(47)32-8-3-4-15-49-32/h5-7,16-17,20,24-25,28-29,32H,3-4,8-15,18-19,21-22,40H2,1-2H3/t28-,29-,32?/m1/s1
InChIKeySNNNZHWSCFQNSS-HDXVINNVSA-N
XLogP5.47
TPSA107.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-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]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone?
The IUPAC name of [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone (CID 156828835) is [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-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]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone?
The canonical SMILES for [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone is COc1cc(C(=O)N2C[C@H](N)C[C@@H](F)C2)cn2nc(-c3cc4cccc(C5CCN(C(=O)C6CCCCO6)CC5)c4n3CC3CC3)c(C)c12.
What is the InChIKey of [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone?
The InChIKey is SNNNZHWSCFQNSS-HDXVINNVSA-N. The full InChI is InChI=1S/C38H47FN6O4/c1-23-34(41-45-20-27(17-33(48-2)35(23)45)37(46)43-21-28(39)18-29(40)22-43)31-16-26-6-5-7-30(36(26)44(31)19-24-9-10-24)25-11-13-42(14-12-25)38(47)32-8-3-4-15-49-32/h5-7,16-17,20,24-25,28-29,32H,3-4,8-15,18-19,21-22,40H2,1-2H3/t28-,29-,32?/m1/s1.
What are the key properties of [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone?
[4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone has a molecular weight of 670.83 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[6-[(3R,5R)-3-amino-5-fluoropiperidine-1-carbonyl]-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]piperidin-1-yl]-(oxan-2-yl)methanone is sourced from PubChem (CID 156828835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).