N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide

C30H36N10O — CID 134153318

IUPACN-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncccc1CN1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C30H36N10O/c1-29(2,3)28(41)37-26-21(5-4-11-32-26)16-38-13-7-23(8-14-38)39-18-30(19-39,9-10-31)40-17-22(15-36-40)25-24-6-12-33-27(24)35-20-34-25/h4-6,11-12,15,17,20,23H,7-9,13-14,16,18-19H2,1-3H3,(H,32,37,41)(H,33,34,35)
InChIKeyFLPFOUMYJHCJLQ-UHFFFAOYSA-N
MW552.69 g/mol
LogP3.79
Rot. Bonds7

About N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide

N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 134153318) has the molecular formula C30H36N10O and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID134153318
Molecular FormulaC30H36N10O
Molecular Weight552.69 g/mol
Exact Mass552.31
IUPAC NameN-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ncccc1CN1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C30H36N10O/c1-29(2,3)28(41)37-26-21(5-4-11-32-26)16-38-13-7-23(8-14-38)39-18-30(19-39,9-10-31)40-17-22(15-36-40)25-24-6-12-33-27(24)35-20-34-25/h4-6,11-12,15,17,20,23H,7-9,13-14,16,18-19H2,1-3H3,(H,32,37,41)(H,33,34,35)
InChIKeyFLPFOUMYJHCJLQ-UHFFFAOYSA-N
XLogP3.79
TPSA131.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide (CID 134153318) is N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ncccc1CN1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is FLPFOUMYJHCJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O/c1-29(2,3)28(41)37-26-21(5-4-11-32-26)16-38-13-7-23(8-14-38)39-18-30(19-39,9-10-31)40-17-22(15-36-40)25-24-6-12-33-27(24)35-20-34-25/h4-6,11-12,15,17,20,23H,7-9,13-14,16,18-19H2,1-3H3,(H,32,37,41)(H,33,34,35).
What are the key properties of N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide?
N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 552.69 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]methyl]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134153318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).