N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide

C22H22N6O3 — CID 170452479

IUPACN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide
SMILESCc1nn(C2CC2)cc1C(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H22N6O3/c1-13-15(11-28(27-13)14-6-7-14)20(29)25-17(21(30)26-22(12-23)8-9-22)10-19-24-16-4-2-3-5-18(16)31-19/h2-5,11,14,17H,6-10H2,1H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyCSCSDUYNANFRSF-KRWDZBQOSA-N
MW418.46 g/mol
LogP2.18
Rot. Bonds7

About N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide

N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide (PubChem CID 170452479) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide
PubChem CID170452479
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide
SMILESCc1nn(C2CC2)cc1C(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H22N6O3/c1-13-15(11-28(27-13)14-6-7-14)20(29)25-17(21(30)26-22(12-23)8-9-22)10-19-24-16-4-2-3-5-18(16)31-19/h2-5,11,14,17H,6-10H2,1H3,(H,25,29)(H,26,30)/t17-/m0/s1
InChIKeyCSCSDUYNANFRSF-KRWDZBQOSA-N
XLogP2.18
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide (CID 170452479) is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide is Cc1nn(C2CC2)cc1C(=O)N[C@@H](Cc1nc2ccccc2o1)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?
The InChIKey is CSCSDUYNANFRSF-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-13-15(11-28(27-13)14-6-7-14)20(29)25-17(21(30)26-22(12-23)8-9-22)10-19-24-16-4-2-3-5-18(16)31-19/h2-5,11,14,17H,6-10H2,1H3,(H,25,29)(H,26,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide?
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-1-cyclopropyl-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 170452479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).