(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide

C32H38F3N7OS — CID 155567914

IUPAC(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(S(F)(F)F)cc4)C3)ncnc2[nH]1
InChIInChI=1S/C32H38F3N7OS/c1-21-16-25(39-24-11-14-41(2)15-12-24)7-10-27(21)29-17-28-30(40-29)37-20-38-31(28)42-13-3-4-23(19-42)32(43)36-18-22-5-8-26(9-6-22)44(33,34)35/h5-10,16-17,20,23-24,39H,3-4,11-15,18-19H2,1-2H3,(H,36,43)(H,37,38,40)/t23-/m0/s1
InChIKeyNHOAAHMTRWOMBJ-QHCPKHFHSA-N
MW625.77 g/mol
LogP6.79
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-(trifluoro-λ4-sulfanyl)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-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide (PubChem CID 155567914) has the molecular formula C32H38F3N7OS and a molecular weight of 625.77 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-(trifluoro-λ4-sulfanyl)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-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide
PubChem CID155567914
Molecular FormulaC32H38F3N7OS
Molecular Weight625.77 g/mol
Exact Mass625.28
IUPAC Name(3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide
SMILESCc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(S(F)(F)F)cc4)C3)ncnc2[nH]1
InChIInChI=1S/C32H38F3N7OS/c1-21-16-25(39-24-11-14-41(2)15-12-24)7-10-27(21)29-17-28-30(40-29)37-20-38-31(28)42-13-3-4-23(19-42)32(43)36-18-22-5-8-26(9-6-22)44(33,34)35/h5-10,16-17,20,23-24,39H,3-4,11-15,18-19H2,1-2H3,(H,36,43)(H,37,38,40)/t23-/m0/s1
InChIKeyNHOAAHMTRWOMBJ-QHCPKHFHSA-N
XLogP6.79
TPSA89.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(trifluoro-λ4-sulfanyl)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-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide (CID 155567914) is (3S)-1-[6-[2-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[[4-(trifluoro-λ4-sulfanyl)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-(trifluoro-λ4-sulfanyl)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-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide is Cc1cc(NC2CCN(C)CC2)ccc1-c1cc2c(N3CCC[C@H](C(=O)NCc4ccc(S(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-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide?
The InChIKey is NHOAAHMTRWOMBJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H38F3N7OS/c1-21-16-25(39-24-11-14-41(2)15-12-24)7-10-27(21)29-17-28-30(40-29)37-20-38-31(28)42-13-3-4-23(19-42)32(43)36-18-22-5-8-26(9-6-22)44(33,34)35/h5-10,16-17,20,23-24,39H,3-4,11-15,18-19H2,1-2H3,(H,36,43)(H,37,38,40)/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-(trifluoro-λ4-sulfanyl)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-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 6.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(trifluoro-λ4-sulfanyl)phenyl]methyl]piperidine-3-carboxamide is sourced from PubChem (CID 155567914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).