N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide

C24H29F3N6O2 — CID 58486614

IUPACN-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide
SMILESC[C@@H]1CN(Cc2cn[nH]c2C2=CC(C(=O)N[C@@H](C)CO)=CC2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H29F3N6O2/c1-15(14-34)30-23(35)18-4-3-17(9-18)22-19(10-29-31-22)13-32-7-8-33(16(2)12-32)21-6-5-20(11-28-21)24(25,26)27/h4-6,9-11,15-16,34H,3,7-8,12-14H2,1-2H3,(H,29,31)(H,30,35)/t15-,16+/m0/s1
InChIKeyPCJKPNBHFOULDS-JKSUJKDBSA-N
MW490.53 g/mol
LogP2.74
Rot. Bonds7

About N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide

N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide (PubChem CID 58486614) has the molecular formula C24H29F3N6O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide
PubChem CID58486614
Molecular FormulaC24H29F3N6O2
Molecular Weight490.53 g/mol
Exact Mass490.23
IUPAC NameN-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide
SMILESC[C@@H]1CN(Cc2cn[nH]c2C2=CC(C(=O)N[C@@H](C)CO)=CC2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C24H29F3N6O2/c1-15(14-34)30-23(35)18-4-3-17(9-18)22-19(10-29-31-22)13-32-7-8-33(16(2)12-32)21-6-5-20(11-28-21)24(25,26)27/h4-6,9-11,15-16,34H,3,7-8,12-14H2,1-2H3,(H,29,31)(H,30,35)/t15-,16+/m0/s1
InChIKeyPCJKPNBHFOULDS-JKSUJKDBSA-N
XLogP2.74
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide?
The IUPAC name of N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide (CID 58486614) is N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide is C[C@@H]1CN(Cc2cn[nH]c2C2=CC(C(=O)N[C@@H](C)CO)=CC2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide?
The InChIKey is PCJKPNBHFOULDS-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H29F3N6O2/c1-15(14-34)30-23(35)18-4-3-17(9-18)22-19(10-29-31-22)13-32-7-8-33(16(2)12-32)21-6-5-20(11-28-21)24(25,26)27/h4-6,9-11,15-16,34H,3,7-8,12-14H2,1-2H3,(H,29,31)(H,30,35)/t15-,16+/m0/s1.
What are the key properties of N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide?
N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxypropan-2-yl]-4-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]cyclopenta-1,4-diene-1-carboxamide is sourced from PubChem (CID 58486614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).