N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C24H28F2N6O — CID 146676349

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCn1cc(-c2ccc(C3CCC4NC(C(=O)N[C@@H]5CCN(C#N)C5)CC4C3)c(F)c2F)cn1
InChIInChI=1S/C24H28F2N6O/c1-31-11-16(10-28-31)19-4-3-18(22(25)23(19)26)14-2-5-20-15(8-14)9-21(30-20)24(33)29-17-6-7-32(12-17)13-27/h3-4,10-11,14-15,17,20-21,30H,2,5-9,12H2,1H3,(H,29,33)/t14?,15?,17-,20?,21?/m1/s1
InChIKeyRCCVPUAEYLPSHJ-XEJNAYPDSA-N
MW454.53 g/mol
LogP2.65
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 146676349) has the molecular formula C24H28F2N6O and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID146676349
Molecular FormulaC24H28F2N6O
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESCn1cc(-c2ccc(C3CCC4NC(C(=O)N[C@@H]5CCN(C#N)C5)CC4C3)c(F)c2F)cn1
InChIInChI=1S/C24H28F2N6O/c1-31-11-16(10-28-31)19-4-3-18(22(25)23(19)26)14-2-5-20-15(8-14)9-21(30-20)24(33)29-17-6-7-32(12-17)13-27/h3-4,10-11,14-15,17,20-21,30H,2,5-9,12H2,1H3,(H,29,33)/t14?,15?,17-,20?,21?/m1/s1
InChIKeyRCCVPUAEYLPSHJ-XEJNAYPDSA-N
XLogP2.65
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 146676349) is N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is Cn1cc(-c2ccc(C3CCC4NC(C(=O)N[C@@H]5CCN(C#N)C5)CC4C3)c(F)c2F)cn1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is RCCVPUAEYLPSHJ-XEJNAYPDSA-N. The full InChI is InChI=1S/C24H28F2N6O/c1-31-11-16(10-28-31)19-4-3-18(22(25)23(19)26)14-2-5-20-15(8-14)9-21(30-20)24(33)29-17-6-7-32(12-17)13-27/h3-4,10-11,14-15,17,20-21,30H,2,5-9,12H2,1H3,(H,29,33)/t14?,15?,17-,20?,21?/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-5-[2,3-difluoro-4-(1-methylpyrazol-4-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 146676349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).