(1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate

C30H34ClFN6O3 — CID 158258149

IUPAC(1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate
SMILESCC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)OCc5ccn(C)n5)C4)ncc3Cl)cc(F)c2nn1C
InChIInChI=1S/C30H34ClFN6O3/c1-17(2)29-23-12-20(13-25(32)28(23)36-38(29)4)22-14-26(33-15-24(22)31)34-30(40)19-7-5-6-18(10-19)11-27(39)41-16-21-8-9-37(3)35-21/h8-9,12-15,17-19H,5-7,10-11,16H2,1-4H3,(H,33,34,40)/t18-,19+/m1/s1
InChIKeyXSJNDRSRVMIXMJ-MOPGFXCFSA-N
MW581.09 g/mol
LogP6.16
Rot. Bonds8

About (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate

(1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate (PubChem CID 158258149) has the molecular formula C30H34ClFN6O3 and a molecular weight of 581.09 g/mol. Its IUPAC name is (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate.

Molecular Properties

Compound Name(1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate
PubChem CID158258149
Molecular FormulaC30H34ClFN6O3
Molecular Weight581.09 g/mol
Exact Mass580.24
IUPAC Name(1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate
SMILESCC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)OCc5ccn(C)n5)C4)ncc3Cl)cc(F)c2nn1C
InChIInChI=1S/C30H34ClFN6O3/c1-17(2)29-23-12-20(13-25(32)28(23)36-38(29)4)22-14-26(33-15-24(22)31)34-30(40)19-7-5-6-18(10-19)11-27(39)41-16-21-8-9-37(3)35-21/h8-9,12-15,17-19H,5-7,10-11,16H2,1-4H3,(H,33,34,40)/t18-,19+/m1/s1
InChIKeyXSJNDRSRVMIXMJ-MOPGFXCFSA-N
XLogP6.16
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.09
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate with MolForge

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Related Compounds

US11673893, Example 53
CID 156136487
US11673893, Example 4
CID 156136497
US11673893, Example 7
CID 156136543
US11673893, Example 74
CID 156136570
US11673893, Example 86
CID 156146439
US11673893, Example 52
CID 156136474
US11673893, Example 75
CID 156136562
US11673893, Example 71
CID 156146359
US11673893, Example 70
CID 156146362
US11673893, Example 72
CID 156146380
3-(4-Fluorophenyl)-6-(5-ethoxymethyl-2-ethyl-2H-pyrazol-3-yl)-1,9-dimethyl-1,9-dihydropyrido[2,3-b]indol-2-one
CID 66998376
7-[1-(3-chloro-2-pyridinyl)-3-(fluoromethyl)pyrazol-5-yl]-5-methyl-1H-pyrazolo[5,4-f][3,1]benzoxazin-9-one
CID 70986839

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate?
The IUPAC name of (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate (CID 158258149) is (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate.
What is the SMILES notation for (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate?
The canonical SMILES for (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate is CC(C)c1c2cc(-c3cc(NC(=O)[C@H]4CCC[C@@H](CC(=O)OCc5ccn(C)n5)C4)ncc3Cl)cc(F)c2nn1C.
What is the InChIKey of (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate?
The InChIKey is XSJNDRSRVMIXMJ-MOPGFXCFSA-N. The full InChI is InChI=1S/C30H34ClFN6O3/c1-17(2)29-23-12-20(13-25(32)28(23)36-38(29)4)22-14-26(33-15-24(22)31)34-30(40)19-7-5-6-18(10-19)11-27(39)41-16-21-8-9-37(3)35-21/h8-9,12-15,17-19H,5-7,10-11,16H2,1-4H3,(H,33,34,40)/t18-,19+/m1/s1.
What are the key properties of (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate?
(1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate has a molecular weight of 581.09 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrazol-3-yl)methyl 2-[(1R,3S)-3-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylindazol-5-yl)-2-pyridinyl]carbamoyl]cyclohexyl]acetate is sourced from PubChem (CID 158258149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).