[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate

C31H35FN4O3 — CID 134208423

IUPAC[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(C(F)C(=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C31H35FN4O3/c1-34-30(38)39-25-14-10-21(11-15-25)27(32)29(37)36-24-18-26(20-6-3-2-4-7-20)28(35-19-24)22-8-12-23(13-9-22)31(33)16-5-17-31/h2-4,6-9,12-13,18-19,21,25,27H,5,10-11,14-17,33H2,1H3,(H,34,38)(H,36,37)
InChIKeyCRHRZBGZJIYUMP-UHFFFAOYSA-N
MW530.64 g/mol
LogP5.94
Rot. Bonds7

About [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate

[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate (PubChem CID 134208423) has the molecular formula C31H35FN4O3 and a molecular weight of 530.64 g/mol. Its IUPAC name is [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate.

Molecular Properties

Compound Name[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate
PubChem CID134208423
Molecular FormulaC31H35FN4O3
Molecular Weight530.64 g/mol
Exact Mass530.27
IUPAC Name[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate
SMILESCNC(=O)OC1CCC(C(F)C(=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1
InChIInChI=1S/C31H35FN4O3/c1-34-30(38)39-25-14-10-21(11-15-25)27(32)29(37)36-24-18-26(20-6-3-2-4-7-20)28(35-19-24)22-8-12-23(13-9-22)31(33)16-5-17-31/h2-4,6-9,12-13,18-19,21,25,27H,5,10-11,14-17,33H2,1H3,(H,34,38)(H,36,37)
InChIKeyCRHRZBGZJIYUMP-UHFFFAOYSA-N
XLogP5.94
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.64
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate?
The IUPAC name of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate (CID 134208423) is [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate.
What is the SMILES notation for [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate?
The canonical SMILES for [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate is CNC(=O)OC1CCC(C(F)C(=O)Nc2cnc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)c2)CC1.
What is the InChIKey of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate?
The InChIKey is CRHRZBGZJIYUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O3/c1-34-30(38)39-25-14-10-21(11-15-25)27(32)29(37)36-24-18-26(20-6-3-2-4-7-20)28(35-19-24)22-8-12-23(13-9-22)31(33)16-5-17-31/h2-4,6-9,12-13,18-19,21,25,27H,5,10-11,14-17,33H2,1H3,(H,34,38)(H,36,37).
What are the key properties of [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate?
[4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate has a molecular weight of 530.64 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[6-[4-(1-aminocyclobutyl)phenyl]-5-phenyl-3-pyridinyl]amino]-1-fluoro-2-oxoethyl]cyclohexyl] N-methylcarbamate is sourced from PubChem (CID 134208423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).