(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

C30H32FN5O2 — CID 56663528

IUPAC(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O
InChIInChI=1S/C30H32FN5O2/c1-34-13-10-21(14-28(34)37)24-9-12-33-16-25(24)30(38)36(23-7-8-23)19-22-18-35(17-20-4-3-11-32-15-20)27-6-2-5-26(31)29(22)27/h2-6,10-11,13-15,18,23-25,33H,7-9,12,16-17,19H2,1H3/t24-,25+/m1/s1
InChIKeyLSHIKKCNCJHIFH-RPBOFIJWSA-N
MW513.62 g/mol
LogP3.81
Rot. Bonds7

About (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide

(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (PubChem CID 56663528) has the molecular formula C30H32FN5O2 and a molecular weight of 513.62 g/mol. Its IUPAC name is (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
PubChem CID56663528
Molecular FormulaC30H32FN5O2
Molecular Weight513.62 g/mol
Exact Mass513.25
IUPAC Name(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide
SMILESCn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O
InChIInChI=1S/C30H32FN5O2/c1-34-13-10-21(14-28(34)37)24-9-12-33-16-25(24)30(38)36(23-7-8-23)19-22-18-35(17-20-4-3-11-32-15-20)27-6-2-5-26(31)29(22)27/h2-6,10-11,13-15,18,23-25,33H,7-9,12,16-17,19H2,1H3/t24-,25+/m1/s1
InChIKeyLSHIKKCNCJHIFH-RPBOFIJWSA-N
XLogP3.81
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide (CID 56663528) is (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is Cn1ccc([C@H]2CCNC[C@@H]2C(=O)N(Cc2cn(Cc3cccnc3)c3cccc(F)c23)C2CC2)cc1=O.
What is the InChIKey of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
The InChIKey is LSHIKKCNCJHIFH-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H32FN5O2/c1-34-13-10-21(14-28(34)37)24-9-12-33-16-25(24)30(38)36(23-7-8-23)19-22-18-35(17-20-4-3-11-32-15-20)27-6-2-5-26(31)29(22)27/h2-6,10-11,13-15,18,23-25,33H,7-9,12,16-17,19H2,1H3/t24-,25+/m1/s1.
What are the key properties of (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide?
(3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide has a molecular weight of 513.62 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-cyclopropyl-N-[[4-fluoro-1-(pyridin-3-ylmethyl)indol-3-yl]methyl]-4-(1-methyl-2-oxo-4-pyridinyl)piperidine-3-carboxamide is sourced from PubChem (CID 56663528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).