(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

C32H34F3N7O3 — CID 155528377

IUPAC(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3cc4c(N5CCC[C@H](C(=O)NCc6ccc(OC(F)(F)F)cc6)C5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C32H34F3N7O3/c1-40-13-15-41(16-14-40)31(44)23-8-6-22(7-9-23)27-17-26-28(39-27)37-20-38-29(26)42-12-2-3-24(19-42)30(43)36-18-21-4-10-25(11-5-21)45-32(33,34)35/h4-11,17,20,24H,2-3,12-16,18-19H2,1H3,(H,36,43)(H,37,38,39)/t24-/m0/s1
InChIKeySOJRUNABCFWKEL-DEOSSOPVSA-N
MW621.66 g/mol
LogP4.44
Rot. Bonds7

About (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide

(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 155528377) has the molecular formula C32H34F3N7O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID155528377
Molecular FormulaC32H34F3N7O3
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC Name(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCN1CCN(C(=O)c2ccc(-c3cc4c(N5CCC[C@H](C(=O)NCc6ccc(OC(F)(F)F)cc6)C5)ncnc4[nH]3)cc2)CC1
InChIInChI=1S/C32H34F3N7O3/c1-40-13-15-41(16-14-40)31(44)23-8-6-22(7-9-23)27-17-26-28(39-27)37-20-38-29(26)42-12-2-3-24(19-42)30(43)36-18-21-4-10-25(11-5-21)45-32(33,34)35/h4-11,17,20,24H,2-3,12-16,18-19H2,1H3,(H,36,43)(H,37,38,39)/t24-/m0/s1
InChIKeySOJRUNABCFWKEL-DEOSSOPVSA-N
XLogP4.44
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.66
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 155528377) is (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is CN1CCN(C(=O)c2ccc(-c3cc4c(N5CCC[C@H](C(=O)NCc6ccc(OC(F)(F)F)cc6)C5)ncnc4[nH]3)cc2)CC1.
What is the InChIKey of (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is SOJRUNABCFWKEL-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H34F3N7O3/c1-40-13-15-41(16-14-40)31(44)23-8-6-22(7-9-23)27-17-26-28(39-27)37-20-38-29(26)42-12-2-3-24(19-42)30(43)36-18-21-4-10-25(11-5-21)45-32(33,34)35/h4-11,17,20,24H,2-3,12-16,18-19H2,1H3,(H,36,43)(H,37,38,39)/t24-/m0/s1.
What are the key properties of (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 621.66 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 155528377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).