[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

C28H29F4N7O5 — CID 138682750

IUPAC[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCC1(C)OC[C@H](Cn2cc(-c3nn(C4CCC(Oc5nccc(C(F)(F)F)c5F)CC4)c4cc(NC(=O)O)ncc34)cn2)O1
InChIInChI=1S/C28H29F4N7O5/c1-27(2)42-14-18(44-27)13-38-12-15(10-35-38)24-19-11-34-22(36-26(40)41)9-21(19)39(37-24)16-3-5-17(6-4-16)43-25-23(29)20(7-8-33-25)28(30,31)32/h7-12,16-18H,3-6,13-14H2,1-2H3,(H,34,36)(H,40,41)/t16?,17?,18-/m0/s1
InChIKeyIDMJQOLGECYTRI-ABHNRTSZSA-N
MW619.58 g/mol
LogP5.65
Rot. Bonds7

About [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid

[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid (PubChem CID 138682750) has the molecular formula C28H29F4N7O5 and a molecular weight of 619.58 g/mol. Its IUPAC name is [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.

Molecular Properties

Compound Name[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
PubChem CID138682750
Molecular FormulaC28H29F4N7O5
Molecular Weight619.58 g/mol
Exact Mass619.22
IUPAC Name[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid
SMILESCC1(C)OC[C@H](Cn2cc(-c3nn(C4CCC(Oc5nccc(C(F)(F)F)c5F)CC4)c4cc(NC(=O)O)ncc34)cn2)O1
InChIInChI=1S/C28H29F4N7O5/c1-27(2)42-14-18(44-27)13-38-12-15(10-35-38)24-19-11-34-22(36-26(40)41)9-21(19)39(37-24)16-3-5-17(6-4-16)43-25-23(29)20(7-8-33-25)28(30,31)32/h7-12,16-18H,3-6,13-14H2,1-2H3,(H,34,36)(H,40,41)/t16?,17?,18-/m0/s1
InChIKeyIDMJQOLGECYTRI-ABHNRTSZSA-N
XLogP5.65
TPSA138.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.58
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The IUPAC name of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid (CID 138682750) is [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid.
What is the SMILES notation for [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The canonical SMILES for [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is CC1(C)OC[C@H](Cn2cc(-c3nn(C4CCC(Oc5nccc(C(F)(F)F)c5F)CC4)c4cc(NC(=O)O)ncc34)cn2)O1.
What is the InChIKey of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
The InChIKey is IDMJQOLGECYTRI-ABHNRTSZSA-N. The full InChI is InChI=1S/C28H29F4N7O5/c1-27(2)42-14-18(44-27)13-38-12-15(10-35-38)24-19-11-34-22(36-26(40)41)9-21(19)39(37-24)16-3-5-17(6-4-16)43-25-23(29)20(7-8-33-25)28(30,31)32/h7-12,16-18H,3-6,13-14H2,1-2H3,(H,34,36)(H,40,41)/t16?,17?,18-/m0/s1.
What are the key properties of [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid?
[3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid has a molecular weight of 619.58 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrazol-4-yl]-1-[4-[[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]oxy]cyclohexyl]pyrazolo[4,3-c]pyridin-6-yl]carbamic acid is sourced from PubChem (CID 138682750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).