N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C23H32F2N4O2 — CID 52946887

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccn(CC(C)(C)C)n2)CC1
InChIInChI=1S/C23H32F2N4O2/c1-15(30)27-19(11-16-9-17(24)12-18(25)10-16)20(31)13-26-23(6-7-23)21-5-8-29(28-21)14-22(2,3)4/h5,8-10,12,19-20,26,31H,6-7,11,13-14H2,1-4H3,(H,27,30)/t19-,20+/m0/s1
InChIKeyQGQLMQKKRGXLTO-VQTJNVASSA-N
MW434.53 g/mol
LogP2.89
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52946887) has the molecular formula C23H32F2N4O2 and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52946887
Molecular FormulaC23H32F2N4O2
Molecular Weight434.53 g/mol
Exact Mass434.25
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccn(CC(C)(C)C)n2)CC1
InChIInChI=1S/C23H32F2N4O2/c1-15(30)27-19(11-16-9-17(24)12-18(25)10-16)20(31)13-26-23(6-7-23)21-5-8-29(28-21)14-22(2,3)4/h5,8-10,12,19-20,26,31H,6-7,11,13-14H2,1-4H3,(H,27,30)/t19-,20+/m0/s1
InChIKeyQGQLMQKKRGXLTO-VQTJNVASSA-N
XLogP2.89
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52946887) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2ccn(CC(C)(C)C)n2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is QGQLMQKKRGXLTO-VQTJNVASSA-N. The full InChI is InChI=1S/C23H32F2N4O2/c1-15(30)27-19(11-16-9-17(24)12-18(25)10-16)20(31)13-26-23(6-7-23)21-5-8-29(28-21)14-22(2,3)4/h5,8-10,12,19-20,26,31H,6-7,11,13-14H2,1-4H3,(H,27,30)/t19-,20+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 434.53 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[1-(2,2-dimethylpropyl)pyrazol-3-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52946887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).