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

C27H22F2N6O5 — CID 25018632

IUPAC(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[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(F)c2)nc2c(C(N)=O)cnn12
InChIInChI=1S/C27H22F2N6O5/c1-12-14-5-7-20(16(14)4-3-15(12)27(39)40)34-26(38)22-9-21(33-24-17(23(30)36)11-32-35(22)24)25(37)31-10-13-2-6-18(28)19(29)8-13/h2-4,6,8-9,11,20H,5,7,10H2,1H3,(H2,30,36)(H,31,37)(H,34,38)(H,39,40)/t20-/m0/s1
InChIKeyRGYPGFAVUSSMQC-FQEVSTJZSA-N
MW548.51 g/mol
LogP2.46
Rot. Bonds7

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

(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 25018632) has the molecular formula C27H22F2N6O5 and a molecular weight of 548.51 g/mol. Its IUPAC name is (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID25018632
Molecular FormulaC27H22F2N6O5
Molecular Weight548.51 g/mol
Exact Mass548.16
IUPAC Name(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[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(F)c2)nc2c(C(N)=O)cnn12
InChIInChI=1S/C27H22F2N6O5/c1-12-14-5-7-20(16(14)4-3-15(12)27(39)40)34-26(38)22-9-21(33-24-17(23(30)36)11-32-35(22)24)25(37)31-10-13-2-6-18(28)19(29)8-13/h2-4,6,8-9,11,20H,5,7,10H2,1H3,(H2,30,36)(H,31,37)(H,34,38)(H,39,40)/t20-/m0/s1
InChIKeyRGYPGFAVUSSMQC-FQEVSTJZSA-N
XLogP2.46
TPSA168.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[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-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 25018632) is (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[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-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[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(F)c2)nc2c(C(N)=O)cnn12.
What is the InChIKey of (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is RGYPGFAVUSSMQC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H22F2N6O5/c1-12-14-5-7-20(16(14)4-3-15(12)27(39)40)34-26(38)22-9-21(33-24-17(23(30)36)11-32-35(22)24)25(37)31-10-13-2-6-18(28)19(29)8-13/h2-4,6,8-9,11,20H,5,7,10H2,1H3,(H2,30,36)(H,31,37)(H,34,38)(H,39,40)/t20-/m0/s1.
What are the key properties of (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 548.51 g/mol, XLogP of 2.46, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3-carbamoyl-5-[(3,4-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 25018632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).