(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

C28H38FN5O2 — CID 54670371

IUPAC(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C28H38FN5O2/c1-19(30-2)27(35)32-26(20-9-5-4-6-10-20)28(36)34-18-8-12-24(34)23-11-7-13-25(31-23)33(3)22-16-14-21(29)15-17-22/h7,11,13-17,19-20,24,26,30H,4-6,8-10,12,18H2,1-3H3,(H,32,35)/t19-,24-,26-/m0/s1
InChIKeyBTBQSURTRFVYEQ-YLORPAJWSA-N
MW495.64 g/mol
LogP4.33
Rot. Bonds8

About (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide

(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 54670371) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID54670371
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC Name(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccc(F)cc2)n1)C1CCCCC1
InChIInChI=1S/C28H38FN5O2/c1-19(30-2)27(35)32-26(20-9-5-4-6-10-20)28(36)34-18-8-12-24(34)23-11-7-13-25(31-23)33(3)22-16-14-21(29)15-17-22/h7,11,13-17,19-20,24,26,30H,4-6,8-10,12,18H2,1-3H3,(H,32,35)/t19-,24-,26-/m0/s1
InChIKeyBTBQSURTRFVYEQ-YLORPAJWSA-N
XLogP4.33
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 54670371) is (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1cccc(N(C)c2ccc(F)cc2)n1)C1CCCCC1.
What is the InChIKey of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is BTBQSURTRFVYEQ-YLORPAJWSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-19(30-2)27(35)32-26(20-9-5-4-6-10-20)28(36)34-18-8-12-24(34)23-11-7-13-25(31-23)33(3)22-16-14-21(29)15-17-22/h7,11,13-17,19-20,24,26,30H,4-6,8-10,12,18H2,1-3H3,(H,32,35)/t19-,24-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
(2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide has a molecular weight of 495.64 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyclohexyl-2-[(2S)-2-[6-(4-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 54670371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).