2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C27H29FN8O — CID 67392261

IUPAC2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCOc1cccc(F)c1CN1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C27H29FN8O/c1-37-24-4-2-3-23(28)22(24)15-34-11-6-20(7-12-34)35-16-27(17-35,8-9-29)36-14-19(13-33-36)25-21-5-10-30-26(21)32-18-31-25/h2-5,10,13-14,18,20H,6-8,11-12,15-17H2,1H3,(H,30,31,32)
InChIKeyCUOPRISSKJCUKG-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.56
Rot. Bonds7

About 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67392261) has the molecular formula C27H29FN8O and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67392261
Molecular FormulaC27H29FN8O
Molecular Weight500.58 g/mol
Exact Mass500.24
IUPAC Name2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCOc1cccc(F)c1CN1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C27H29FN8O/c1-37-24-4-2-3-23(28)22(24)15-34-11-6-20(7-12-34)35-16-27(17-35,8-9-29)36-14-19(13-33-36)25-21-5-10-30-26(21)32-18-31-25/h2-5,10,13-14,18,20H,6-8,11-12,15-17H2,1H3,(H,30,31,32)
InChIKeyCUOPRISSKJCUKG-UHFFFAOYSA-N
XLogP3.56
TPSA98.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67392261) is 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is COc1cccc(F)c1CN1CCC(N2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CUOPRISSKJCUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN8O/c1-37-24-4-2-3-23(28)22(24)15-34-11-6-20(7-12-34)35-16-27(17-35,8-9-29)36-14-19(13-33-36)25-21-5-10-30-26(21)32-18-31-25/h2-5,10,13-14,18,20H,6-8,11-12,15-17H2,1H3,(H,30,31,32).
What are the key properties of 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 500.58 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67392261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).