1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide

C22H23F2N5O2 — CID 153041443

IUPAC1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(N[C@H]1COc2cc(N3CCNCC3)ccc2C1)c1cnc2c(ccn2C(F)F)c1
InChIInChI=1S/C22H23F2N5O2/c23-22(24)29-6-3-15-9-16(12-26-20(15)29)21(30)27-17-10-14-1-2-18(11-19(14)31-13-17)28-7-4-25-5-8-28/h1-3,6,9,11-12,17,22,25H,4-5,7-8,10,13H2,(H,27,30)/t17-/m1/s1
InChIKeyVFTQXOXQWULBLK-QGZVFWFLSA-N
MW427.46 g/mol
LogP2.57
Rot. Bonds4

About 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide

1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 153041443) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID153041443
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(N[C@H]1COc2cc(N3CCNCC3)ccc2C1)c1cnc2c(ccn2C(F)F)c1
InChIInChI=1S/C22H23F2N5O2/c23-22(24)29-6-3-15-9-16(12-26-20(15)29)21(30)27-17-10-14-1-2-18(11-19(14)31-13-17)28-7-4-25-5-8-28/h1-3,6,9,11-12,17,22,25H,4-5,7-8,10,13H2,(H,27,30)/t17-/m1/s1
InChIKeyVFTQXOXQWULBLK-QGZVFWFLSA-N
XLogP2.57
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide (CID 153041443) is 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide is O=C(N[C@H]1COc2cc(N3CCNCC3)ccc2C1)c1cnc2c(ccn2C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is VFTQXOXQWULBLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c23-22(24)29-6-3-15-9-16(12-26-20(15)29)21(30)27-17-10-14-1-2-18(11-19(14)31-13-17)28-7-4-25-5-8-28/h1-3,6,9,11-12,17,22,25H,4-5,7-8,10,13H2,(H,27,30)/t17-/m1/s1.
What are the key properties of 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide?
1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[(3R)-7-piperazin-1-yl-3,4-dihydro-2H-chromen-3-yl]pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 153041443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).