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

C31H28F2N6O6 — CID 58916695

IUPAC(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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(=O)N3CCOCC3)cnn12
InChIInChI=1S/C31H28F2N6O6/c1-16-18-5-7-24(20(18)4-3-19(16)31(43)44)37-29(41)26-13-25(28(40)34-14-17-2-6-22(32)23(33)12-17)36-27-21(15-35-39(26)27)30(42)38-8-10-45-11-9-38/h2-4,6,12-13,15,24H,5,7-11,14H2,1H3,(H,34,40)(H,37,41)(H,43,44)/t24-/m0/s1
InChIKeyAGYAFGGDEHNTHV-DEOSSOPVSA-N
MW618.60 g/mol
LogP2.83
Rot. Bonds7

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

(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 58916695) has the molecular formula C31H28F2N6O6 and a molecular weight of 618.60 g/mol. Its IUPAC name is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

Compound Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
PubChem CID58916695
Molecular FormulaC31H28F2N6O6
Molecular Weight618.60 g/mol
Exact Mass618.20
IUPAC Name(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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(=O)N3CCOCC3)cnn12
InChIInChI=1S/C31H28F2N6O6/c1-16-18-5-7-24(20(18)4-3-19(16)31(43)44)37-29(41)26-13-25(28(40)34-14-17-2-6-22(32)23(33)12-17)36-27-21(15-35-39(26)27)30(42)38-8-10-45-11-9-38/h2-4,6,12-13,15,24H,5,7-11,14H2,1H3,(H,34,40)(H,37,41)(H,43,44)/t24-/m0/s1
InChIKeyAGYAFGGDEHNTHV-DEOSSOPVSA-N
XLogP2.83
TPSA155.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.60
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The IUPAC name of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid (CID 58916695) is (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The canonical SMILES for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)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(=O)N3CCOCC3)cnn12.
What is the InChIKey of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
The InChIKey is AGYAFGGDEHNTHV-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H28F2N6O6/c1-16-18-5-7-24(20(18)4-3-19(16)31(43)44)37-29(41)26-13-25(28(40)34-14-17-2-6-22(32)23(33)12-17)36-27-21(15-35-39(26)27)30(42)38-8-10-45-11-9-38/h2-4,6,12-13,15,24H,5,7-11,14H2,1H3,(H,34,40)(H,37,41)(H,43,44)/t24-/m0/s1.
What are the key properties of (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid?
(1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 618.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[5-[(3,4-difluorophenyl)methylcarbamoyl]-3-(morpholine-4-carbonyl)pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 58916695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).