2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C30H41N7O — CID 177310007

IUPAC2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(CN3CCCC3)cc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C30H41N7O/c1-5-25-20-37(27-17-29(38)33(4)28-21-35(16-13-31)32-30(27)28)26(6-2)19-36(25)22(3)24-11-9-23(10-12-24)18-34-14-7-8-15-34/h9-12,17,21-22,25-26H,5-8,14-16,18-20H2,1-4H3/t22?,25-,26+/m1/s1
InChIKeyKSIDNCMFCSJCKI-DVSPJEKPSA-N
MW515.71 g/mol
LogP4.29
Rot. Bonds8

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

2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 177310007) has the molecular formula C30H41N7O and a molecular weight of 515.71 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]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-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID177310007
Molecular FormulaC30H41N7O
Molecular Weight515.71 g/mol
Exact Mass515.34
IUPAC Name2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC[C@H]1CN(C(C)c2ccc(CN3CCCC3)cc2)[C@H](CC)CN1c1cc(=O)n(C)c2cn(CC#N)nc12
InChIInChI=1S/C30H41N7O/c1-5-25-20-37(27-17-29(38)33(4)28-21-35(16-13-31)32-30(27)28)26(6-2)19-36(25)22(3)24-11-9-23(10-12-24)18-34-14-7-8-15-34/h9-12,17,21-22,25-26H,5-8,14-16,18-20H2,1-4H3/t22?,25-,26+/m1/s1
InChIKeyKSIDNCMFCSJCKI-DVSPJEKPSA-N
XLogP4.29
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]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-[4-(pyrrolidin-1-ylmethyl)phenyl]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-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 177310007) is 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]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-[4-(pyrrolidin-1-ylmethyl)phenyl]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-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC[C@H]1CN(C(C)c2ccc(CN3CCCC3)cc2)[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-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is KSIDNCMFCSJCKI-DVSPJEKPSA-N. The full InChI is InChI=1S/C30H41N7O/c1-5-25-20-37(27-17-29(38)33(4)28-21-35(16-13-31)32-30(27)28)26(6-2)19-36(25)22(3)24-11-9-23(10-12-24)18-34-14-7-8-15-34/h9-12,17,21-22,25-26H,5-8,14-16,18-20H2,1-4H3/t22?,25-,26+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-diethyl-4-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 515.71 g/mol, XLogP of 4.29, 8 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-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 177310007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).