(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C24H30ClF2N5O4 — CID 146151108

IUPAC(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1c(Cl)cccc1OC(F)F)n1cc(C2CC2)nn1
InChIInChI=1S/C24H30ClF2N5O4/c1-24(2,3)20(32-12-17(29-30-32)13-7-8-13)22(35)31-11-14(33)9-18(31)21(34)28-10-15-16(25)5-4-6-19(15)36-23(26)27/h4-6,12-14,18,20,23,33H,7-11H2,1-3H3,(H,28,34)/t14-,18+,20-/m1/s1
InChIKeyYMNNTHWPNAMEHF-HEFCMCLBSA-N
MW525.98 g/mol
LogP3.28
Rot. Bonds8

About (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151108) has the molecular formula C24H30ClF2N5O4 and a molecular weight of 525.98 g/mol. Its IUPAC name is (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID146151108
Molecular FormulaC24H30ClF2N5O4
Molecular Weight525.98 g/mol
Exact Mass525.20
IUPAC Name(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1c(Cl)cccc1OC(F)F)n1cc(C2CC2)nn1
InChIInChI=1S/C24H30ClF2N5O4/c1-24(2,3)20(32-12-17(29-30-32)13-7-8-13)22(35)31-11-14(33)9-18(31)21(34)28-10-15-16(25)5-4-6-19(15)36-23(26)27/h4-6,12-14,18,20,23,33H,7-11H2,1-3H3,(H,28,34)/t14-,18+,20-/m1/s1
InChIKeyYMNNTHWPNAMEHF-HEFCMCLBSA-N
XLogP3.28
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.98
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[2-chloro-6-[methyl(pyridin-3-ylmethyl)amino]phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069010
(2S,4R)-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387074
(2S,4R)-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150907
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methoxyphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
CID 146151059
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150829
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(3-methylphenoxy)butyl]pyrrolidine-2-carboxamide
CID 170220529
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-methyl-2-phenyltriazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 169101550
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[5-(1-hydroxyethyl)-6-methyl-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 146151021
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466764
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 175466596
(2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466195

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151108) is (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1c(Cl)cccc1OC(F)F)n1cc(C2CC2)nn1.
What is the InChIKey of (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is YMNNTHWPNAMEHF-HEFCMCLBSA-N. The full InChI is InChI=1S/C24H30ClF2N5O4/c1-24(2,3)20(32-12-17(29-30-32)13-7-8-13)22(35)31-11-14(33)9-18(31)21(34)28-10-15-16(25)5-4-6-19(15)36-23(26)27/h4-6,12-14,18,20,23,33H,7-11H2,1-3H3,(H,28,34)/t14-,18+,20-/m1/s1.
What are the key properties of (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 525.98 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[2-chloro-6-(difluoromethoxy)phenyl]methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).