1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile

C21H20F3N5 — CID 91233420

IUPAC1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCC(NCc1ccc(-c2c(C#N)c3ccncc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H20F3N5/c1-13(21(22,23)24)27-10-14-5-6-18(28-11-14)20-17(9-25)16-7-8-26-12-19(16)29(20)15-3-2-4-15/h5-8,11-13,15,27H,2-4,10H2,1H3
InChIKeyBPVASIOSSZWITP-UHFFFAOYSA-N
MW399.42 g/mol
LogP4.74
Rot. Bonds5

About 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile

1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile (PubChem CID 91233420) has the molecular formula C21H20F3N5 and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile
PubChem CID91233420
Molecular FormulaC21H20F3N5
Molecular Weight399.42 g/mol
Exact Mass399.17
IUPAC Name1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile
SMILESCC(NCc1ccc(-c2c(C#N)c3ccncc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C21H20F3N5/c1-13(21(22,23)24)27-10-14-5-6-18(28-11-14)20-17(9-25)16-7-8-26-12-19(16)29(20)15-3-2-4-15/h5-8,11-13,15,27H,2-4,10H2,1H3
InChIKeyBPVASIOSSZWITP-UHFFFAOYSA-N
XLogP4.74
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile (CID 91233420) is 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile is CC(NCc1ccc(-c2c(C#N)c3ccncc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile?
The InChIKey is BPVASIOSSZWITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5/c1-13(21(22,23)24)27-10-14-5-6-18(28-11-14)20-17(9-25)16-7-8-26-12-19(16)29(20)15-3-2-4-15/h5-8,11-13,15,27H,2-4,10H2,1H3.
What are the key properties of 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile?
1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile has a molecular weight of 399.42 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[5-[(1,1,1-trifluoropropan-2-ylamino)methyl]-2-pyridinyl]pyrrolo[2,3-c]pyridine-3-carbonitrile is sourced from PubChem (CID 91233420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).