1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide

C27H29F4N5O2 — CID 16666421

IUPAC1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cn1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C27H29F4N5O2/c1-24(2,28)13-20(22(37)36-25(15-32)9-10-25)35-21(27(29,30)31)19-8-5-17(14-34-19)16-3-6-18(7-4-16)26(11-12-26)23(33)38/h3-8,14,20-21,35H,9-13H2,1-2H3,(H2,33,38)(H,36,37)/t20-,21-/m0/s1
InChIKeyQRSXEDCHUJQCQT-SFTDATJTSA-N
MW531.55 g/mol
LogP4.14
Rot. Bonds10

About 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide

1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 16666421) has the molecular formula C27H29F4N5O2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
PubChem CID16666421
Molecular FormulaC27H29F4N5O2
Molecular Weight531.55 g/mol
Exact Mass531.23
IUPAC Name1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide
SMILESCC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cn1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIInChI=1S/C27H29F4N5O2/c1-24(2,28)13-20(22(37)36-25(15-32)9-10-25)35-21(27(29,30)31)19-8-5-17(14-34-19)16-3-6-18(7-4-16)26(11-12-26)23(33)38/h3-8,14,20-21,35H,9-13H2,1-2H3,(H2,33,38)(H,36,37)/t20-,21-/m0/s1
InChIKeyQRSXEDCHUJQCQT-SFTDATJTSA-N
XLogP4.14
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(pyridin-4-yl)phenyl]ethyl]amino}pentanamide
CID 10194354
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(pyridin-4-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 23648309
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(quinolin-6-yl)phenyl)ethylamino)pentanamide
CID 46231379
1-(6-(4-((S)-1-((S)-1-(1-cyanocyclopropylamino)-4-fluoro-4-methyl-1-oxopentan-2-ylamino)-2,2,2-trifluoroethyl)phenyl)pyridin-3-yl)cyclopropanecarboxamide
CID 46231381
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyridin-2-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895813
(S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-((S)-2,2,2-trifluoro-1-(4-(5-(1-hydroxycyclopropyl)pyridin-2-yl)phenyl)ethylamino)pentanamide
CID 46231428
Pyridine-2-carboxylic acid [3-(4-tert-butyl-benzoylamino)-propyl]-amide
CID 6490888
[3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-(4-trifluoromethyl-phenyl)-propyl]-carbamic acid methyl ester
CID 10051215
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-pyridin-4-ylphenyl)phenyl]ethyl]amino]pentanamide
CID 42634754
4-cyano-N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]benzamide
CID 89310378
1-[4-(6-cyclopropyl-3-pyridinyl)phenyl]-N-propylcyclobutane-1-carboxamide
CID 138609066
ALP-UNI-c3ef0aba-3
CID 156906430

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide (CID 16666421) is 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(C3(C(N)=O)CC3)cc2)cn1)C(F)(F)F)C(=O)NC1(C#N)CC1.
What is the InChIKey of 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
The InChIKey is QRSXEDCHUJQCQT-SFTDATJTSA-N. The full InChI is InChI=1S/C27H29F4N5O2/c1-24(2,28)13-20(22(37)36-25(15-32)9-10-25)35-21(27(29,30)31)19-8-5-17(14-34-19)16-3-6-18(7-4-16)26(11-12-26)23(33)38/h3-8,14,20-21,35H,9-13H2,1-2H3,(H2,33,38)(H,36,37)/t20-,21-/m0/s1.
What are the key properties of 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide?
1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 531.55 g/mol, XLogP of 4.14, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]-3-pyridinyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 16666421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).