2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C27H36FN7O — CID 177310026

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(C(C)(C)F)nc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H36FN7O/c1-7-20-16-35(22-13-25(36)32(6)23-17-33(12-11-29)31-26(22)23)21(8-2)15-34(20)18(3)19-9-10-24(30-14-19)27(4,5)28/h9-10,13-14,17-18,20-21H,7-8,12,15-16H2,1-6H3/t18?,20-,21+/m1/s1
InChIKeyATKVBEDJIFTJHX-HBYOEVMUSA-N
MW493.63 g/mol
LogP4.30
Rot. Bonds7

About 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 177310026) has the molecular formula C27H36FN7O and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID177310026
Molecular FormulaC27H36FN7O
Molecular Weight493.63 g/mol
Exact Mass493.30
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(C(C)(C)F)nc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C27H36FN7O/c1-7-20-16-35(22-13-25(36)32(6)23-17-33(12-11-29)31-26(22)23)21(8-2)15-34(20)18(3)19-9-10-24(30-14-19)27(4,5)28/h9-10,13-14,17-18,20-21H,7-8,12,15-16H2,1-6H3/t18?,20-,21+/m1/s1
InChIKeyATKVBEDJIFTJHX-HBYOEVMUSA-N
XLogP4.30
TPSA82.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 177310026) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(C(C)(C)F)nc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is ATKVBEDJIFTJHX-HBYOEVMUSA-N. The full InChI is InChI=1S/C27H36FN7O/c1-7-20-16-35(22-13-25(36)32(6)23-17-33(12-11-29)31-26(22)23)21(8-2)15-34(20)18(3)19-9-10-24(30-14-19)27(4,5)28/h9-10,13-14,17-18,20-21H,7-8,12,15-16H2,1-6H3/t18?,20-,21+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 493.63 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[6-(2-fluoropropan-2-yl)-3-pyridinyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 177310026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).