N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H31F3N6O3 — CID 11319072

IUPACN-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cncnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O3/c30-29(31,32)22-3-1-2-19(12-22)27(40)36-16-26(39)38-11-8-24(17-38)37-23-6-9-28(41,10-7-23)25-5-4-20(15-35-25)21-13-33-18-34-14-21/h1-5,12-15,18,23-24,37,41H,6-11,16-17H2,(H,36,40)/t23?,24-,28?/m0/s1
InChIKeyIQOVNKMHCGJTLQ-MJMJPBAGSA-N
MW568.60 g/mol
LogP3.31
Rot. Bonds7

About N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11319072) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11319072
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC NameN-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cncnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H31F3N6O3/c30-29(31,32)22-3-1-2-19(12-22)27(40)36-16-26(39)38-11-8-24(17-38)37-23-6-9-28(41,10-7-23)25-5-4-20(15-35-25)21-13-33-18-34-14-21/h1-5,12-15,18,23-24,37,41H,6-11,16-17H2,(H,36,40)/t23?,24-,28?/m0/s1
InChIKeyIQOVNKMHCGJTLQ-MJMJPBAGSA-N
XLogP3.31
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11319072) is N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4cncnc4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IQOVNKMHCGJTLQ-MJMJPBAGSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c30-29(31,32)22-3-1-2-19(12-22)27(40)36-16-26(39)38-11-8-24(17-38)37-23-6-9-28(41,10-7-23)25-5-4-20(15-35-25)21-13-33-18-34-14-21/h1-5,12-15,18,23-24,37,41H,6-11,16-17H2,(H,36,40)/t23?,24-,28?/m0/s1.
What are the key properties of N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 568.60 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyrimidin-5-yl-2-pyridinyl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11319072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).