(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

C29H39FN4O2 — CID 58515437

IUPAC(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1
InChIInChI=1S/C29H39FN4O2/c1-4-20(2)28(35)32-27(21-12-6-5-7-13-21)29(36)34-19-11-17-25(34)23-15-10-18-26(31-23)33(3)24-16-9-8-14-22(24)30/h8-10,14-16,18,20-21,25,27H,4-7,11-13,17,19H2,1-3H3,(H,32,35)/t20-,25+,27+/m1/s1
InChIKeyUMMCXEAHASCTOT-RAHIQWLESA-N
MW494.66 g/mol
LogP5.76
Rot. Bonds8

About (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (PubChem CID 58515437) has the molecular formula C29H39FN4O2 and a molecular weight of 494.66 g/mol. Its IUPAC name is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
PubChem CID58515437
Molecular FormulaC29H39FN4O2
Molecular Weight494.66 g/mol
Exact Mass494.31
IUPAC Name(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1
InChIInChI=1S/C29H39FN4O2/c1-4-20(2)28(35)32-27(21-12-6-5-7-13-21)29(36)34-19-11-17-25(34)23-15-10-18-26(31-23)33(3)24-16-9-8-14-22(24)30/h8-10,14-16,18,20-21,25,27H,4-7,11-13,17,19H2,1-3H3,(H,32,35)/t20-,25+,27+/m1/s1
InChIKeyUMMCXEAHASCTOT-RAHIQWLESA-N
XLogP5.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide (CID 58515437) is (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1.
What is the InChIKey of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
The InChIKey is UMMCXEAHASCTOT-RAHIQWLESA-N. The full InChI is InChI=1S/C29H39FN4O2/c1-4-20(2)28(35)32-27(21-12-6-5-7-13-21)29(36)34-19-11-17-25(34)23-15-10-18-26(31-23)33(3)24-16-9-8-14-22(24)30/h8-10,14-16,18,20-21,25,27H,4-7,11-13,17,19H2,1-3H3,(H,32,35)/t20-,25+,27+/m1/s1.
What are the key properties of (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide?
(2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide has a molecular weight of 494.66 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 58515437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).