(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C22H21FN6O3 — CID 71042520

IUPAC(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2ncccc2F)c2ccccc21
InChIInChI=1S/C22H21FN6O3/c23-14-5-3-7-25-15(14)10-26-20(30)19-9-12-8-18(12)29(19)22(32)27-16-11-28(21(24)31)17-6-2-1-4-13(16)17/h1-7,11-12,18-19H,8-10H2,(H2,24,31)(H,26,30)(H,27,32)/t12?,18?,19-/m0/s1
InChIKeyRIRCXRMAXVQHDU-QNMGIUOZSA-N
MW436.45 g/mol
LogP2.41
Rot. Bonds4

About (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71042520) has the molecular formula C22H21FN6O3 and a molecular weight of 436.45 g/mol. Its IUPAC name is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71042520
Molecular FormulaC22H21FN6O3
Molecular Weight436.45 g/mol
Exact Mass436.17
IUPAC Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2ncccc2F)c2ccccc21
InChIInChI=1S/C22H21FN6O3/c23-14-5-3-7-25-15(14)10-26-20(30)19-9-12-8-18(12)29(19)22(32)27-16-11-28(21(24)31)17-6-2-1-4-13(16)17/h1-7,11-12,18-19H,8-10H2,(H2,24,31)(H,26,30)(H,27,32)/t12?,18?,19-/m0/s1
InChIKeyRIRCXRMAXVQHDU-QNMGIUOZSA-N
XLogP2.41
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71042520) is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2ncccc2F)c2ccccc21.
What is the InChIKey of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is RIRCXRMAXVQHDU-QNMGIUOZSA-N. The full InChI is InChI=1S/C22H21FN6O3/c23-14-5-3-7-25-15(14)10-26-20(30)19-9-12-8-18(12)29(19)22(32)27-16-11-28(21(24)31)17-6-2-1-4-13(16)17/h1-7,11-12,18-19H,8-10H2,(H2,24,31)(H,26,30)(H,27,32)/t12?,18?,19-/m0/s1.
What are the key properties of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 436.45 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(3-fluoro-2-pyridinyl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71042520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).