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

C28H31F3N6O3 — CID 66787791

IUPACN-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc(-c4cn[nH]c4)cn3)CC2)C1
InChIInChI=1S/C28H31F3N6O3/c29-28(30,31)21-3-1-2-18(12-21)26(39)33-16-25(38)36-22-8-11-37(17-22)23-6-9-27(40,10-7-23)24-5-4-19(13-32-24)20-14-34-35-15-20/h1-5,12-15,22-23,40H,6-11,16-17H2,(H,33,39)(H,34,35)(H,36,38)/t22-,23?,27?/m1/s1
InChIKeyWBAMCCHLVRNYDI-WXFIPNSDSA-N
MW556.59 g/mol
LogP3.24
Rot. Bonds7

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

N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 66787791) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID66787791
Molecular FormulaC28H31F3N6O3
Molecular Weight556.59 g/mol
Exact Mass556.24
IUPAC NameN-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc(-c4cn[nH]c4)cn3)CC2)C1
InChIInChI=1S/C28H31F3N6O3/c29-28(30,31)21-3-1-2-18(12-21)26(39)33-16-25(38)36-22-8-11-37(17-22)23-6-9-27(40,10-7-23)24-5-4-19(13-32-24)20-14-34-35-15-20/h1-5,12-15,22-23,40H,6-11,16-17H2,(H,33,39)(H,34,35)(H,36,38)/t22-,23?,27?/m1/s1
InChIKeyWBAMCCHLVRNYDI-WXFIPNSDSA-N
XLogP3.24
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 66787791) is N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(C2CCC(O)(c3ccc(-c4cn[nH]c4)cn3)CC2)C1.
What is the InChIKey of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WBAMCCHLVRNYDI-WXFIPNSDSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c29-28(30,31)21-3-1-2-18(12-21)26(39)33-16-25(38)36-22-8-11-37(17-22)23-6-9-27(40,10-7-23)24-5-4-19(13-32-24)20-14-34-35-15-20/h1-5,12-15,22-23,40H,6-11,16-17H2,(H,33,39)(H,34,35)(H,36,38)/t22-,23?,27?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 556.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[4-hydroxy-4-[5-(1H-pyrazol-4-yl)-2-pyridinyl]cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 66787791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).