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

C29H27F6N5O4 — CID 172605933

IUPACN-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC5(O)CCC5)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C29H27F6N5O4/c1-39-24(15-8-19(43-2)23(20(9-15)44-27(32)33)26(41)37-21-10-29(21,34)35)22-17(25(30)31)6-14(7-18(22)38-39)16-11-36-40(12-16)13-28(42)4-3-5-28/h6-9,11-12,21,25,27,42H,3-5,10,13H2,1-2H3,(H,37,41)/t21-/m1/s1
InChIKeyZJIFBGNHVPQFCB-OAQYLSRUSA-N
MW623.55 g/mol
LogP5.70
Rot. Bonds10

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

N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide (PubChem CID 172605933) has the molecular formula C29H27F6N5O4 and a molecular weight of 623.55 g/mol. Its IUPAC name is N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide.

Molecular Properties

Compound NameN-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide
PubChem CID172605933
Molecular FormulaC29H27F6N5O4
Molecular Weight623.55 g/mol
Exact Mass623.20
IUPAC NameN-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide
SMILESCOc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC5(O)CCC5)c4)cc3nn2C)cc(OC(F)F)c1C(=O)N[C@@H]1CC1(F)F
InChIInChI=1S/C29H27F6N5O4/c1-39-24(15-8-19(43-2)23(20(9-15)44-27(32)33)26(41)37-21-10-29(21,34)35)22-17(25(30)31)6-14(7-18(22)38-39)16-11-36-40(12-16)13-28(42)4-3-5-28/h6-9,11-12,21,25,27,42H,3-5,10,13H2,1-2H3,(H,37,41)/t21-/m1/s1
InChIKeyZJIFBGNHVPQFCB-OAQYLSRUSA-N
XLogP5.70
TPSA103.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.55
LogP ≤ 55.70
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-[(1-hydroxycyclobutyl)methyl]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-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide (CID 172605933) is N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]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-[(1-hydroxycyclobutyl)methyl]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-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide is COc1cc(-c2c3c(C(F)F)cc(-c4cnn(CC5(O)CCC5)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-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide?
The InChIKey is ZJIFBGNHVPQFCB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H27F6N5O4/c1-39-24(15-8-19(43-2)23(20(9-15)44-27(32)33)26(41)37-21-10-29(21,34)35)22-17(25(30)31)6-14(7-18(22)38-39)16-11-36-40(12-16)13-28(42)4-3-5-28/h6-9,11-12,21,25,27,42H,3-5,10,13H2,1-2H3,(H,37,41)/t21-/m1/s1.
What are the key properties of N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide?
N-[(1R)-2,2-difluorocyclopropyl]-2-(difluoromethoxy)-4-[4-(difluoromethyl)-6-[1-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide has a molecular weight of 623.55 g/mol, XLogP of 5.70, 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-[(1-hydroxycyclobutyl)methyl]pyrazol-4-yl]-2-methylindazol-3-yl]-6-methoxybenzamide is sourced from PubChem (CID 172605933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).