(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C25H23FN4O5 — CID 58686765

IUPAC(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C25H23FN4O5/c1-13-15-6-8-19(17(15)5-4-16(13)25(33)34)30-24(32)21-10-20(28-12-29-21)23(31)27-11-14-3-7-18(26)22(9-14)35-2/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,27,31)(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeyLXQXWWDFRPJKTJ-IBGZPJMESA-N
MW478.48 g/mol
LogP2.98
Rot. Bonds7

About (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58686765) has the molecular formula C25H23FN4O5 and a molecular weight of 478.48 g/mol. Its IUPAC name is (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58686765
Molecular FormulaC25H23FN4O5
Molecular Weight478.48 g/mol
Exact Mass478.17
IUPAC Name(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCOc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F
InChIInChI=1S/C25H23FN4O5/c1-13-15-6-8-19(17(15)5-4-16(13)25(33)34)30-24(32)21-10-20(28-12-29-21)23(31)27-11-14-3-7-18(26)22(9-14)35-2/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,27,31)(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeyLXQXWWDFRPJKTJ-IBGZPJMESA-N
XLogP2.98
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-[(1S)-4,5-dimethyl-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686072
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686662
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1S)-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11677530
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59460729
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11706684
(1S)-1-[[7-[(4-fluoro-3-methylphenyl)methylcarbamoyl]tetrazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000984
6-N-[(4-fluoro-3-methylphenyl)methyl]-4-N-(5-methoxy-2,3-dihydro-1H-inden-1-yl)pyrimidine-4,6-dicarboxamide
CID 58686089
(1S)-1-[[6-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]-2,3-dihydro-1H-inden-5-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686838
(1S)-1-[[6-[[1-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydroindol-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 58686285
6-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-N-[(1R)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 58686882
(1S)-4-methyl-1-[[6-[[4-(1-oxopropan-2-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 143272797
(1S)-1-[[5-[(3-acetamido-4-fluorophenyl)methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59461099

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58686765) is (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is COc1cc(CNC(=O)c2cc(C(=O)N[C@H]3CCc4c3ccc(C(=O)O)c4C)ncn2)ccc1F.
What is the InChIKey of (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is LXQXWWDFRPJKTJ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN4O5/c1-13-15-6-8-19(17(15)5-4-16(13)25(33)34)30-24(32)21-10-20(28-12-29-21)23(31)27-11-14-3-7-18(26)22(9-14)35-2/h3-5,7,9-10,12,19H,6,8,11H2,1-2H3,(H,27,31)(H,30,32)(H,33,34)/t19-/m0/s1.
What are the key properties of (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 478.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[6-[(4-fluoro-3-methoxyphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58686765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).