N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

C29H31F5N6O — CID 146456744

IUPACN-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\N(C)CCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H31F5N6O/c1-16(2)40-15-22(26(37-40)29(32,33)34)20-10-17(14-39-9-8-38(3)28(39)35)11-21(12-20)27(41)36-25(18-4-5-18)19-6-7-23(30)24(31)13-19/h6-7,10-13,15-16,18,25,35H,4-5,8-9,14H2,1-3H3,(H,36,41)/b35-28+/t25-/m0/s1
InChIKeyCQZFCQMZIORWIT-ARYMDKCUSA-N
MW574.60 g/mol
LogP5.99
Rot. Bonds8

About N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide

N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (PubChem CID 146456744) has the molecular formula C29H31F5N6O and a molecular weight of 574.60 g/mol. Its IUPAC name is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
PubChem CID146456744
Molecular FormulaC29H31F5N6O
Molecular Weight574.60 g/mol
Exact Mass574.25
IUPAC NameN-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
SMILES[H]/N=C1\N(C)CCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1
InChIInChI=1S/C29H31F5N6O/c1-16(2)40-15-22(26(37-40)29(32,33)34)20-10-17(14-39-9-8-38(3)28(39)35)11-21(12-20)27(41)36-25(18-4-5-18)19-6-7-23(30)24(31)13-19/h6-7,10-13,15-16,18,25,35H,4-5,8-9,14H2,1-3H3,(H,36,41)/b35-28+/t25-/m0/s1
InChIKeyCQZFCQMZIORWIT-ARYMDKCUSA-N
XLogP5.99
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The IUPAC name of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide (CID 146456744) is N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is [H]/N=C1\N(C)CCN1Cc1cc(C(=O)N[C@H](c2ccc(F)c(F)c2)C2CC2)cc(-c2cn(C(C)C)nc2C(F)(F)F)c1.
What is the InChIKey of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
The InChIKey is CQZFCQMZIORWIT-ARYMDKCUSA-N. The full InChI is InChI=1S/C29H31F5N6O/c1-16(2)40-15-22(26(37-40)29(32,33)34)20-10-17(14-39-9-8-38(3)28(39)35)11-21(12-20)27(41)36-25(18-4-5-18)19-6-7-23(30)24(31)13-19/h6-7,10-13,15-16,18,25,35H,4-5,8-9,14H2,1-3H3,(H,36,41)/b35-28+/t25-/m0/s1.
What are the key properties of N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide?
N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide has a molecular weight of 574.60 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyclopropyl-(3,4-difluorophenyl)methyl]-3-[(2-imino-3-methylimidazolidin-1-yl)methyl]-5-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 146456744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).