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

C33H38F3N7O2 — CID 155542940

IUPAC(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ncnc2[nH]1
InChIInChI=1S/C33H38F3N7O2/c1-21-16-25(40-24-11-14-42(2)15-12-24)7-10-27(21)29-17-28-30(41-29)38-20-39-31(28)43-13-3-4-23(19-43)32(44)37-18-22-5-8-26(9-6-22)45-33(34,35)36/h5-10,16-17,20,23-24,40H,3-4,11-15,18-19H2,1-2H3,(H,37,44)(H,38,39,41)/t23-/m0/s1
InChIKeyPRUWBPAGUCKXMV-QHCPKHFHSA-N
MW621.71 g/mol
LogP5.87
Rot. Bonds8

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

(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 155542940) has the molecular formula C33H38F3N7O2 and a molecular weight of 621.71 g/mol. Its IUPAC name is (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
PubChem CID155542940
Molecular FormulaC33H38F3N7O2
Molecular Weight621.71 g/mol
Exact Mass621.30
IUPAC Name(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ncnc2[nH]1
InChIInChI=1S/C33H38F3N7O2/c1-21-16-25(40-24-11-14-42(2)15-12-24)7-10-27(21)29-17-28-30(41-29)38-20-39-31(28)43-13-3-4-23(19-43)32(44)37-18-22-5-8-26(9-6-22)45-33(34,35)36/h5-10,16-17,20,23-24,40H,3-4,11-15,18-19H2,1-2H3,(H,37,44)(H,38,39,41)/t23-/m0/s1
InChIKeyPRUWBPAGUCKXMV-QHCPKHFHSA-N
XLogP5.87
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.71
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]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-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide (CID 155542940) is (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]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-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ncnc2[nH]1.
What is the InChIKey of (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is PRUWBPAGUCKXMV-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H38F3N7O2/c1-21-16-25(40-24-11-14-42(2)15-12-24)7-10-27(21)29-17-28-30(41-29)38-20-39-31(28)43-13-3-4-23(19-43)32(44)37-18-22-5-8-26(9-6-22)45-33(34,35)36/h5-10,16-17,20,23-24,40H,3-4,11-15,18-19H2,1-2H3,(H,37,44)(H,38,39,41)/t23-/m0/s1.
What are the key properties of (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide?
(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 621.71 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 155542940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).