N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide

C28H27F6N5O4 — CID 172606227

IUPACN-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC(C)(C)O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C28H27F6N5O4/c1-27(2,41)12-39-11-15(10-35-39)13-5-16(24(29)30)21-17(6-13)37-38(3)23(21)14-7-18(42-4)22(19(8-14)43-26(31)32)25(40)36-20-9-28(20,33)34/h5-8,10-11,20,24,26,41H,9,12H2,1-4H3,(H,36,40)/t20-/m1/s1
InChIKeyWYJJXZJGCROEDG-HXUWFJFHSA-N
MW611.54 g/mol
LogP5.56
Rot. Bonds10

About N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide

N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide (PubChem CID 172606227) has the molecular formula C28H27F6N5O4 and a molecular weight of 611.54 g/mol. Its IUPAC name is N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide
PubChem CID172606227
Molecular FormulaC28H27F6N5O4
Molecular Weight611.54 g/mol
Exact Mass611.20
IUPAC NameN-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC(C)(C)O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C28H27F6N5O4/c1-27(2,41)12-39-11-15(10-35-39)13-5-16(24(29)30)21-17(6-13)37-38(3)23(21)14-7-18(42-4)22(19(8-14)43-26(31)32)25(40)36-20-9-28(20,33)34/h5-8,10-11,20,24,26,41H,9,12H2,1-4H3,(H,36,40)/t20-/m1/s1
InChIKeyWYJJXZJGCROEDG-HXUWFJFHSA-N
XLogP5.56
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide?
The IUPAC name of N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide (CID 172606227) is N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide.
What is the SMILES notation for N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide?
The canonical SMILES for N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide is COc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC(C)(C)O)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F.
What is the InChIKey of N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide?
The InChIKey is WYJJXZJGCROEDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27F6N5O4/c1-27(2,41)12-39-11-15(10-35-39)13-5-16(24(29)30)21-17(6-13)37-38(3)23(21)14-7-18(42-4)22(19(8-14)43-26(31)32)25(40)36-20-9-28(20,33)34/h5-8,10-11,20,24,26,41H,9,12H2,1-4H3,(H,36,40)/t20-/m1/s1.
What are the key properties of N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide?
N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide has a molecular weight of 611.54 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide is sourced from PubChem (CID 172606227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).