N-[4-[[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 67390396

IUPACN-[4-[[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)Nc1cc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)ccn1
InChIInChI=1S/C30H36N10O/c1-29(2,3)28(41)37-25-14-21(4-10-32-25)16-38-12-6-23(7-13-38)39-18-30(19-39,8-9-31)40-17-22(15-36-40)26-24-5-11-33-27(24)35-20-34-26/h4-5,10-11,14-15,17,20,23H,6-8,12-13,16,18-19H2,1-3H3,(H,32,37,41)(H,33,34,35)
InChIKeyWTBDJVKVKHXNIN-UHFFFAOYSA-N
MW552.69 g/mol
LogP3.79
Rot. Bonds7

About N-[4-[[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-[4-[[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 67390396) has the molecular formula C30H36N10O and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[4-[[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-[4-[[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 CID67390396
Molecular FormulaC30H36N10O
Molecular Weight552.69 g/mol
Exact Mass552.31
IUPAC NameN-[4-[[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)Nc1cc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)ccn1
InChIInChI=1S/C30H36N10O/c1-29(2,3)28(41)37-25-14-21(4-10-32-25)16-38-12-6-23(7-13-38)39-18-30(19-39,8-9-31)40-17-22(15-36-40)26-24-5-11-33-27(24)35-20-34-26/h4-5,10-11,14-15,17,20,23H,6-8,12-13,16,18-19H2,1-3H3,(H,32,37,41)(H,33,34,35)
InChIKeyWTBDJVKVKHXNIN-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-[4-[[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-[4-[[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-[4-[[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 67390396) is N-[4-[[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-[4-[[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-[4-[[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)Nc1cc(CN2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)ccn1.
What is the InChIKey of N-[4-[[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 WTBDJVKVKHXNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N10O/c1-29(2,3)28(41)37-25-14-21(4-10-32-25)16-38-12-6-23(7-13-38)39-18-30(19-39,8-9-31)40-17-22(15-36-40)26-24-5-11-33-27(24)35-20-34-26/h4-5,10-11,14-15,17,20,23H,6-8,12-13,16,18-19H2,1-3H3,(H,32,37,41)(H,33,34,35).
What are the key properties of N-[4-[[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-[4-[[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-[4-[[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 67390396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).