1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide

C26H22FN5O3 — CID 71290086

IUPAC1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide
SMILESNC(=O)c1cc(N2CCC3(C(N)=O)C=CC=CC23)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H22FN5O3/c27-17-6-10-19(11-7-17)35-18-8-4-16(5-9-18)24-30-20(23(28)33)15-22(31-24)32-14-13-26(25(29)34)12-2-1-3-21(26)32/h1-12,15,21H,13-14H2,(H2,28,33)(H2,29,34)
InChIKeyQRUWQLFHKIJJON-UHFFFAOYSA-N
MW471.49 g/mol
LogP3.35
Rot. Bonds6

About 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide

1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide (PubChem CID 71290086) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide.

Molecular Properties

Compound Name1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide
PubChem CID71290086
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide
SMILESNC(=O)c1cc(N2CCC3(C(N)=O)C=CC=CC23)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C26H22FN5O3/c27-17-6-10-19(11-7-17)35-18-8-4-16(5-9-18)24-30-20(23(28)33)15-22(31-24)32-14-13-26(25(29)34)12-2-1-3-21(26)32/h1-12,15,21H,13-14H2,(H2,28,33)(H2,29,34)
InChIKeyQRUWQLFHKIJJON-UHFFFAOYSA-N
XLogP3.35
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283242
2-[4-(4-fluorophenoxy)phenyl]-6-(6-oxa-3-azabicyclo[3.1.0]hexan-3-yl)pyrimidine-4-carboxamide
CID 89422459
2-[4-(4-fluorophenoxy)phenyl]-6-(3-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 134478391
6-[4-tert-butyl-2-(hydroxymethyl)piperazin-1-yl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283733
2-[4-(4-fluorophenoxy)phenyl]-6-[(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)amino]pyrimidine-4-carboxamide
CID 163698421
2-chloro-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[3-(hydroxymethyl)morpholin-4-yl]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158396406
methyl 2-[[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoate
CID 71283438
2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 155393255
6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 89422524
6-[(1R)-1,2-dihydroxyethyl]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71571985
6-[(2-amino-2-oxoethyl)amino]-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283530
2-[4-(4-fluorophenoxy)phenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 130181617

Frequently Asked Questions

What is the IUPAC name of 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide?
The IUPAC name of 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide (CID 71290086) is 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide.
What is the SMILES notation for 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide?
The canonical SMILES for 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide is NC(=O)c1cc(N2CCC3(C(N)=O)C=CC=CC23)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide?
The InChIKey is QRUWQLFHKIJJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c27-17-6-10-19(11-7-17)35-18-8-4-16(5-9-18)24-30-20(23(28)33)15-22(31-24)32-14-13-26(25(29)34)12-2-1-3-21(26)32/h1-12,15,21H,13-14H2,(H2,28,33)(H2,29,34).
What are the key properties of 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide?
1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide has a molecular weight of 471.49 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-carbamoyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]-3,7a-dihydro-2H-indole-3a-carboxamide is sourced from PubChem (CID 71290086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).