(2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile

C25H35N5O2 — CID 177013719

IUPAC(2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile
SMILESC=C1[C@@H](C)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)CC[C@@H]3C)nn(C3CCOCC3)c2N1CC
InChIInChI=1S/C25H35N5O2/c1-5-28-17(4)16(3)21(18-7-8-18)22-23(25(31)29-15(2)6-9-20(29)14-26)27-30(24(22)28)19-10-12-32-13-11-19/h15-16,18-21H,4-13H2,1-3H3/t15-,16+,20-,21-/m0/s1
InChIKeyOHILEEFNGZRJFU-GQSCTRQFSA-N
MW437.59 g/mol
LogP4.23
Rot. Bonds4

About (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile

(2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile (PubChem CID 177013719) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile
PubChem CID177013719
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name(2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile
SMILESC=C1[C@@H](C)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)CC[C@@H]3C)nn(C3CCOCC3)c2N1CC
InChIInChI=1S/C25H35N5O2/c1-5-28-17(4)16(3)21(18-7-8-18)22-23(25(31)29-15(2)6-9-20(29)14-26)27-30(24(22)28)19-10-12-32-13-11-19/h15-16,18-21H,4-13H2,1-3H3/t15-,16+,20-,21-/m0/s1
InChIKeyOHILEEFNGZRJFU-GQSCTRQFSA-N
XLogP4.23
TPSA74.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile (CID 177013719) is (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile is C=C1[C@@H](C)[C@@H](C2CC2)c2c(C(=O)N3[C@H](C#N)CC[C@@H]3C)nn(C3CCOCC3)c2N1CC.
What is the InChIKey of (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile?
The InChIKey is OHILEEFNGZRJFU-GQSCTRQFSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-5-28-17(4)16(3)21(18-7-8-18)22-23(25(31)29-15(2)6-9-20(29)14-26)27-30(24(22)28)19-10-12-32-13-11-19/h15-16,18-21H,4-13H2,1-3H3/t15-,16+,20-,21-/m0/s1.
What are the key properties of (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile?
(2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile has a molecular weight of 437.59 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(4R,5S)-4-cyclopropyl-7-ethyl-5-methyl-6-methylidene-1-(oxan-4-yl)-4,5-dihydropyrazolo[5,4-b]pyridine-3-carbonyl]-5-methylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 177013719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).