2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

C25H33FN6O3 — CID 146011828

IUPAC2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCc1cc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)ccc1C(=O)N1CC[C@@H](F)C1
InChIInChI=1S/C25H33FN6O3/c1-16-13-18(3-4-19(16)24(34)31-11-6-17(26)14-31)29-22-21-20(5-10-28-23(21)33)32(30-22)25(8-9-27)7-2-12-35-15-25/h3-4,13,17,20-22,29-30H,2,5-8,10-12,14-15H2,1H3,(H,28,33)/t17-,20?,21?,22?,25+/m1/s1
InChIKeyCKMPXCFKZUYJGJ-ZTDNVMMOSA-N
MW484.58 g/mol
LogP1.70
Rot. Bonds5

About 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile

2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (PubChem CID 146011828) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
PubChem CID146011828
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile
SMILESCc1cc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)ccc1C(=O)N1CC[C@@H](F)C1
InChIInChI=1S/C25H33FN6O3/c1-16-13-18(3-4-19(16)24(34)31-11-6-17(26)14-31)29-22-21-20(5-10-28-23(21)33)32(30-22)25(8-9-27)7-2-12-35-15-25/h3-4,13,17,20-22,29-30H,2,5-8,10-12,14-15H2,1H3,(H,28,33)/t17-,20?,21?,22?,25+/m1/s1
InChIKeyCKMPXCFKZUYJGJ-ZTDNVMMOSA-N
XLogP1.70
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile with MolForge

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Related Compounds

US9957264, Example 5-95
CID 146011812
US9957264, Example 5-114
CID 146011827
US9957264, Example 5-138
CID 146011850
US9957264, Example 5-151
CID 146011861
US9957264, Example 5-153
CID 146011863
US9957264, Example 5-154
CID 146011864
US9957264, Example 5-160
CID 146011868
US9957264, Example 5-187
CID 146011887
US9957264, Example 5-189
CID 146011888
US9957264, Example 5-198
CID 146011895
US9957264, Example 5-205
CID 146011900
US9957264, Example 5-224
CID 146011914

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile (CID 146011828) is 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is Cc1cc(NC2NN([C@]3(CC#N)CCCOC3)C3CCNC(=O)C23)ccc1C(=O)N1CC[C@@H](F)C1.
What is the InChIKey of 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
The InChIKey is CKMPXCFKZUYJGJ-ZTDNVMMOSA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-16-13-18(3-4-19(16)24(34)31-11-6-17(26)14-31)29-22-21-20(5-10-28-23(21)33)32(30-22)25(8-9-27)7-2-12-35-15-25/h3-4,13,17,20-22,29-30H,2,5-8,10-12,14-15H2,1H3,(H,28,33)/t17-,20?,21?,22?,25+/m1/s1.
What are the key properties of 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile?
2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile has a molecular weight of 484.58 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[3-[4-[(3R)-3-fluoropyrrolidine-1-carbonyl]-3-methylanilino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxan-3-yl]acetonitrile is sourced from PubChem (CID 146011828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).