2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile

C25H33FN6O3 — CID 146011944

IUPAC2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
SMILESCC(C)(C)N1Cc2cc(NC3NN([C@]4(CC#N)CCOC[C@@H]4F)C4CCNC(=O)C34)ccc2C1=O
InChIInChI=1S/C25H33FN6O3/c1-24(2,3)31-13-15-12-16(4-5-17(15)23(31)34)29-21-20-18(6-10-28-22(20)33)32(30-21)25(7-9-27)8-11-35-14-19(25)26/h4-5,12,18-21,29-30H,6-8,10-11,13-14H2,1-3H3,(H,28,33)/t18?,19-,20?,21?,25+/m0/s1
InChIKeyGMNDNIKPDVTUFZ-FDNIGLQISA-N
MW484.58 g/mol
LogP1.91
Rot. Bonds4

About 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile

2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile (PubChem CID 146011944) has the molecular formula C25H33FN6O3 and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
PubChem CID146011944
Molecular FormulaC25H33FN6O3
Molecular Weight484.58 g/mol
Exact Mass484.26
IUPAC Name2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile
SMILESCC(C)(C)N1Cc2cc(NC3NN([C@]4(CC#N)CCOC[C@@H]4F)C4CCNC(=O)C34)ccc2C1=O
InChIInChI=1S/C25H33FN6O3/c1-24(2,3)31-13-15-12-16(4-5-17(15)23(31)34)29-21-20-18(6-10-28-22(20)33)32(30-21)25(7-9-27)8-11-35-14-19(25)26/h4-5,12,18-21,29-30H,6-8,10-11,13-14H2,1-3H3,(H,28,33)/t18?,19-,20?,21?,25+/m0/s1
InChIKeyGMNDNIKPDVTUFZ-FDNIGLQISA-N
XLogP1.91
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?
The IUPAC name of 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile (CID 146011944) is 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile.
What is the SMILES notation for 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?
The canonical SMILES for 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile is CC(C)(C)N1Cc2cc(NC3NN([C@]4(CC#N)CCOC[C@@H]4F)C4CCNC(=O)C34)ccc2C1=O.
What is the InChIKey of 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?
The InChIKey is GMNDNIKPDVTUFZ-FDNIGLQISA-N. The full InChI is InChI=1S/C25H33FN6O3/c1-24(2,3)31-13-15-12-16(4-5-17(15)23(31)34)29-21-20-18(6-10-28-22(20)33)32(30-21)25(7-9-27)8-11-35-14-19(25)26/h4-5,12,18-21,29-30H,6-8,10-11,13-14H2,1-3H3,(H,28,33)/t18?,19-,20?,21?,25+/m0/s1.
What are the key properties of 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile?
2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile has a molecular weight of 484.58 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-[3-[(2-tert-butyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]-3-fluorooxan-4-yl]acetonitrile is sourced from PubChem (CID 146011944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).