N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide

C29H30ClFN6O3 — CID 166165616

IUPACN-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CC[C@H](N)C2)n1
InChIInChI=1S/C29H30ClFN6O3/c1-16(2)28(39)34-25-11-18(12-26(33-25)36-7-6-20(32)15-36)22-14-19(31)13-21(27(22)38)17-4-5-24(23(30)10-17)37-9-8-35(3)29(37)40/h4-5,8-14,16,20,38H,6-7,15,32H2,1-3H3,(H,33,34,39)/t20-/m0/s1
InChIKeyLUEVBESOXACQOW-FQEVSTJZSA-N
MW565.05 g/mol
LogP4.53
Rot. Bonds6

About N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide

N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide (PubChem CID 166165616) has the molecular formula C29H30ClFN6O3 and a molecular weight of 565.05 g/mol. Its IUPAC name is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide
PubChem CID166165616
Molecular FormulaC29H30ClFN6O3
Molecular Weight565.05 g/mol
Exact Mass564.21
IUPAC NameN-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CC[C@H](N)C2)n1
InChIInChI=1S/C29H30ClFN6O3/c1-16(2)28(39)34-25-11-18(12-26(33-25)36-7-6-20(32)15-36)22-14-19(31)13-21(27(22)38)17-4-5-24(23(30)10-17)37-9-8-35(3)29(37)40/h4-5,8-14,16,20,38H,6-7,15,32H2,1-3H3,(H,33,34,39)/t20-/m0/s1
InChIKeyLUEVBESOXACQOW-FQEVSTJZSA-N
XLogP4.53
TPSA118.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.05
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide (CID 166165616) is N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cc(-c2cc(F)cc(-c3ccc(-n4ccn(C)c4=O)c(Cl)c3)c2O)cc(N2CC[C@H](N)C2)n1.
What is the InChIKey of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide?
The InChIKey is LUEVBESOXACQOW-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H30ClFN6O3/c1-16(2)28(39)34-25-11-18(12-26(33-25)36-7-6-20(32)15-36)22-14-19(31)13-21(27(22)38)17-4-5-24(23(30)10-17)37-9-8-35(3)29(37)40/h4-5,8-14,16,20,38H,6-7,15,32H2,1-3H3,(H,33,34,39)/t20-/m0/s1.
What are the key properties of N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide?
N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide has a molecular weight of 565.05 g/mol, XLogP of 4.53, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S)-3-aminopyrrolidin-1-yl]-4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 166165616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).