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

C28H38FN5O2 — CID 67003282

IUPACN-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1
InChIInChI=1S/C28H38FN5O2/c1-19(30-2)27(35)32-26(20-11-5-4-6-12-20)28(36)34-18-10-16-24(34)22-14-9-17-25(31-22)33(3)23-15-8-7-13-21(23)29/h7-9,13-15,17,19-20,24,26,30H,4-6,10-12,16,18H2,1-3H3,(H,32,35)/t19?,24?,26-/m0/s1
InChIKeyDYRAIKUFNHREIY-CQBJEZNJSA-N
MW495.64 g/mol
LogP4.33
Rot. Bonds8

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

N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (PubChem CID 67003282) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
PubChem CID67003282
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC NameN-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide
SMILESCNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1
InChIInChI=1S/C28H38FN5O2/c1-19(30-2)27(35)32-26(20-11-5-4-6-12-20)28(36)34-18-10-16-24(34)22-14-9-17-25(31-22)33(3)23-15-8-7-13-21(23)29/h7-9,13-15,17,19-20,24,26,30H,4-6,10-12,16,18H2,1-3H3,(H,32,35)/t19?,24?,26-/m0/s1
InChIKeyDYRAIKUFNHREIY-CQBJEZNJSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide (CID 67003282) is N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is CNC(C)C(=O)N[C@H](C(=O)N1CCCC1c1cccc(N(C)c2ccccc2F)n1)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
The InChIKey is DYRAIKUFNHREIY-CQBJEZNJSA-N. The full InChI is InChI=1S/C28H38FN5O2/c1-19(30-2)27(35)32-26(20-11-5-4-6-12-20)28(36)34-18-10-16-24(34)22-14-9-17-25(31-22)33(3)23-15-8-7-13-21(23)29/h7-9,13-15,17,19-20,24,26,30H,4-6,10-12,16,18H2,1-3H3,(H,32,35)/t19?,24?,26-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide?
N-[(1S)-1-cyclohexyl-2-[2-[6-(2-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 N-[(1S)-1-cyclohexyl-2-[2-[6-(2-fluoro-N-methylanilino)-2-pyridinyl]pyrrolidin-1-yl]-2-oxoethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 67003282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).