(3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate

C21H16FN5O3 — CID 91039544

IUPAC(3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate
SMILESCc1nc(-c2cccnc2)ncc1C(=O)On1c(C)c(C(N)=O)c2cc(F)ccc21
InChIInChI=1S/C21H16FN5O3/c1-11-16(10-25-20(26-11)13-4-3-7-24-9-13)21(29)30-27-12(2)18(19(23)28)15-8-14(22)5-6-17(15)27/h3-10H,1-2H3,(H2,23,28)
InChIKeyGXLPOZWTCSQOPB-UHFFFAOYSA-N
MW405.39 g/mol
LogP2.62
Rot. Bonds4

About (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate

(3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate (PubChem CID 91039544) has the molecular formula C21H16FN5O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Name(3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate
PubChem CID91039544
Molecular FormulaC21H16FN5O3
Molecular Weight405.39 g/mol
Exact Mass405.12
IUPAC Name(3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate
SMILESCc1nc(-c2cccnc2)ncc1C(=O)On1c(C)c(C(N)=O)c2cc(F)ccc21
InChIInChI=1S/C21H16FN5O3/c1-11-16(10-25-20(26-11)13-4-3-7-24-9-13)21(29)30-27-12(2)18(19(23)28)15-8-14(22)5-6-17(15)27/h3-10H,1-2H3,(H2,23,28)
InChIKeyGXLPOZWTCSQOPB-UHFFFAOYSA-N
XLogP2.62
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-carbamoyl-5-methoxyindol-1-yl) 2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxylate
CID 90946247
4-amino-6-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 116648034
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 131892436
(3-aminoazepan-1-yl)-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 70767205
(3-carbamoyl-5-methylsulfonylindol-1-yl) 2-pyridin-3-ylpyrimidine-5-carboxylate
CID 91143924
9,9-dimethyl-3-(4-methyl-2-pyridin-3-ylpyrimidine-5-carbonyl)-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 138387668
[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 91771542
ethyl 4-(chloromethyl)-2-pyridin-3-ylpyrimidine-5-carboxylate
CID 102973435
4-methyl-2-pyridin-3-yl-N-pyrrolo[3,2-b]pyridin-1-ylpyrimidine-5-carboxamide
CID 59199969
5-fluoro-1-[[2-(3-fluorophenyl)-4-methylpyrimidine-5-carbonyl]amino]indole-3-sulfonic acid
CID 86639366
[(4R,5S)-4,5-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 164694318
N-(5-fluoro-2-methylindol-1-yl)-2-(3-fluorophenyl)-4-methylpyrimidine-5-carboxamide
CID 25099473

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate?
The IUPAC name of (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate (CID 91039544) is (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate.
What is the SMILES notation for (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate?
The canonical SMILES for (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate is Cc1nc(-c2cccnc2)ncc1C(=O)On1c(C)c(C(N)=O)c2cc(F)ccc21.
What is the InChIKey of (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate?
The InChIKey is GXLPOZWTCSQOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5O3/c1-11-16(10-25-20(26-11)13-4-3-7-24-9-13)21(29)30-27-12(2)18(19(23)28)15-8-14(22)5-6-17(15)27/h3-10H,1-2H3,(H2,23,28).
What are the key properties of (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate?
(3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate has a molecular weight of 405.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-5-fluoro-2-methylindol-1-yl) 4-methyl-2-pyridin-3-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 91039544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).