N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide

C30H32N8O3 — CID 170795495

IUPACN-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(-c4ccc(N)nc4)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1
InChIInChI=1S/C30H32N8O3/c1-29(2,3)24-14-22(38(37-24)19-6-7-19)28(40)35-21(27(39)36-30(16-31)10-11-30)13-26-34-20-8-4-17(12-23(20)41-26)18-5-9-25(32)33-15-18/h4-5,8-9,12,14-15,19,21H,6-7,10-11,13H2,1-3H3,(H2,32,33)(H,35,40)(H,36,39)/t21-/m0/s1
InChIKeyXITXMJMOOVRYMM-NRFANRHFSA-N
MW552.64 g/mol
LogP3.81
Rot. Bonds8

About N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide

N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide (PubChem CID 170795495) has the molecular formula C30H32N8O3 and a molecular weight of 552.64 g/mol. Its IUPAC name is N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide
PubChem CID170795495
Molecular FormulaC30H32N8O3
Molecular Weight552.64 g/mol
Exact Mass552.26
IUPAC NameN-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(-c4ccc(N)nc4)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1
InChIInChI=1S/C30H32N8O3/c1-29(2,3)24-14-22(38(37-24)19-6-7-19)28(40)35-21(27(39)36-30(16-31)10-11-30)13-26-34-20-8-4-17(12-23(20)41-26)18-5-9-25(32)33-15-18/h4-5,8-9,12,14-15,19,21H,6-7,10-11,13H2,1-3H3,(H2,32,33)(H,35,40)(H,36,39)/t21-/m0/s1
InChIKeyXITXMJMOOVRYMM-NRFANRHFSA-N
XLogP3.81
TPSA164.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide (CID 170795495) is N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)N[C@@H](Cc2nc3ccc(-c4ccc(N)nc4)cc3o2)C(=O)NC2(C#N)CC2)n(C2CC2)n1.
What is the InChIKey of N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?
The InChIKey is XITXMJMOOVRYMM-NRFANRHFSA-N. The full InChI is InChI=1S/C30H32N8O3/c1-29(2,3)24-14-22(38(37-24)19-6-7-19)28(40)35-21(27(39)36-30(16-31)10-11-30)13-26-34-20-8-4-17(12-23(20)41-26)18-5-9-25(32)33-15-18/h4-5,8-9,12,14-15,19,21H,6-7,10-11,13H2,1-3H3,(H2,32,33)(H,35,40)(H,36,39)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide?
N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide has a molecular weight of 552.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[6-(6-amino-3-pyridinyl)-1,3-benzoxazol-2-yl]-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-3-tert-butyl-1-cyclopropylpyrazole-5-carboxamide is sourced from PubChem (CID 170795495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).