[(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

C21H21F2N7O2 — CID 155221815

IUPAC[(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cnc(-c2[nH]c3nccc(N4CCN(C(=O)O[C@@H]5CCC5(F)F)CC4)c3c2C#N)c1
InChIInChI=1S/C21H21F2N7O2/c1-28-11-14(26-12-28)18-13(10-24)17-15(3-5-25-19(17)27-18)29-6-8-30(9-7-29)20(31)32-16-2-4-21(16,22)23/h3,5,11-12,16H,2,4,6-9H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyMDWSEZLRJBVCRY-MRXNPFEDSA-N
MW441.44 g/mol
LogP2.89
Rot. Bonds3

About [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate

[(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (PubChem CID 155221815) has the molecular formula C21H21F2N7O2 and a molecular weight of 441.44 g/mol. Its IUPAC name is [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
PubChem CID155221815
Molecular FormulaC21H21F2N7O2
Molecular Weight441.44 g/mol
Exact Mass441.17
IUPAC Name[(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
SMILESCn1cnc(-c2[nH]c3nccc(N4CCN(C(=O)O[C@@H]5CCC5(F)F)CC4)c3c2C#N)c1
InChIInChI=1S/C21H21F2N7O2/c1-28-11-14(26-12-28)18-13(10-24)17-15(3-5-25-19(17)27-18)29-6-8-30(9-7-29)20(31)32-16-2-4-21(16,22)23/h3,5,11-12,16H,2,4,6-9H2,1H3,(H,25,27)/t16-/m1/s1
InChIKeyMDWSEZLRJBVCRY-MRXNPFEDSA-N
XLogP2.89
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The IUPAC name of [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate (CID 155221815) is [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is Cn1cnc(-c2[nH]c3nccc(N4CCN(C(=O)O[C@@H]5CCC5(F)F)CC4)c3c2C#N)c1.
What is the InChIKey of [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
The InChIKey is MDWSEZLRJBVCRY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F2N7O2/c1-28-11-14(26-12-28)18-13(10-24)17-15(3-5-25-19(17)27-18)29-6-8-30(9-7-29)20(31)32-16-2-4-21(16,22)23/h3,5,11-12,16H,2,4,6-9H2,1H3,(H,25,27)/t16-/m1/s1.
What are the key properties of [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate?
[(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate has a molecular weight of 441.44 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2,2-difluorocyclobutyl] 4-[3-cyano-2-(1-methylimidazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155221815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).