(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

C27H21F4N5O5 — CID 12001520

IUPAC(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C27H21F4N5O5/c1-12-14-5-7-19(16(14)4-3-15(12)26(39)40)35-25(38)21-9-20(34-23-18(29)11-33-36(21)23)24(37)32-10-13-2-6-17(28)22(8-13)41-27(30)31/h2-4,6,8-9,11,19,27H,5,7,10H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t19-/m0/s1
InChIKeyHNUYKZNABFWNTK-IBGZPJMESA-N
MW571.49 g/mol
LogP3.96
Rot. Bonds8

About (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 12001520) has the molecular formula C27H21F4N5O5 and a molecular weight of 571.49 g/mol. Its IUPAC name is (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID12001520
Molecular FormulaC27H21F4N5O5
Molecular Weight571.49 g/mol
Exact Mass571.15
IUPAC Name(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
SMILESCc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C27H21F4N5O5/c1-12-14-5-7-19(16(14)4-3-15(12)26(39)40)35-25(38)21-9-20(34-23-18(29)11-33-36(21)23)24(37)32-10-13-2-6-17(28)22(8-13)41-27(30)31/h2-4,6,8-9,11,19,27H,5,7,10H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t19-/m0/s1
InChIKeyHNUYKZNABFWNTK-IBGZPJMESA-N
XLogP3.96
TPSA134.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.49
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 12001520) is (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.
What is the SMILES notation for (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(F)c(OC(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is HNUYKZNABFWNTK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H21F4N5O5/c1-12-14-5-7-19(16(14)4-3-15(12)26(39)40)35-25(38)21-9-20(34-23-18(29)11-33-36(21)23)24(37)32-10-13-2-6-17(28)22(8-13)41-27(30)31/h2-4,6,8-9,11,19,27H,5,7,10H2,1H3,(H,32,37)(H,35,38)(H,39,40)/t19-/m0/s1.
What are the key properties of (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 571.49 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[[3-(difluoromethoxy)-4-fluorophenyl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 12001520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).