N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

C30H30F3N7O3 — CID 135548004

IUPACN-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESN#Cc1c(-c2ccc(N3CCC(NC(=O)C(F)(F)F)C3)c(NC(=O)CNCC3CC3)c2)cc(-c2ccccc2O)nc1N
InChIInChI=1S/C30H30F3N7O3/c31-30(32,33)29(43)37-19-9-10-40(16-19)25-8-7-18(11-24(25)38-27(42)15-36-14-17-5-6-17)21-12-23(39-28(35)22(21)13-34)20-3-1-2-4-26(20)41/h1-4,7-8,11-12,17,19,36,41H,5-6,9-10,14-16H2,(H2,35,39)(H,37,43)(H,38,42)
InChIKeyOOHVXRUSPGYUJV-UHFFFAOYSA-N
MW593.61 g/mol
LogP3.77
Rot. Bonds9

About N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide

N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 135548004) has the molecular formula C30H30F3N7O3 and a molecular weight of 593.61 g/mol. Its IUPAC name is N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
PubChem CID135548004
Molecular FormulaC30H30F3N7O3
Molecular Weight593.61 g/mol
Exact Mass593.24
IUPAC NameN-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
SMILESN#Cc1c(-c2ccc(N3CCC(NC(=O)C(F)(F)F)C3)c(NC(=O)CNCC3CC3)c2)cc(-c2ccccc2O)nc1N
InChIInChI=1S/C30H30F3N7O3/c31-30(32,33)29(43)37-19-9-10-40(16-19)25-8-7-18(11-24(25)38-27(42)15-36-14-17-5-6-17)21-12-23(39-28(35)22(21)13-34)20-3-1-2-4-26(20)41/h1-4,7-8,11-12,17,19,36,41H,5-6,9-10,14-16H2,(H2,35,39)(H,37,43)(H,38,42)
InChIKeyOOHVXRUSPGYUJV-UHFFFAOYSA-N
XLogP3.77
TPSA156.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 53.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide (CID 135548004) is N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is N#Cc1c(-c2ccc(N3CCC(NC(=O)C(F)(F)F)C3)c(NC(=O)CNCC3CC3)c2)cc(-c2ccccc2O)nc1N.
What is the InChIKey of N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is OOHVXRUSPGYUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3/c31-30(32,33)29(43)37-19-9-10-40(16-19)25-8-7-18(11-24(25)38-27(42)15-36-14-17-5-6-17)21-12-23(39-28(35)22(21)13-34)20-3-1-2-4-26(20)41/h1-4,7-8,11-12,17,19,36,41H,5-6,9-10,14-16H2,(H2,35,39)(H,37,43)(H,38,42).
What are the key properties of N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide?
N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 593.61 g/mol, XLogP of 3.77, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-amino-3-cyano-6-(2-hydroxyphenyl)-4-pyridinyl]-2-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135548004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).