5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C29H24F5N5O5 — CID 59461056

IUPAC5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(OC(F)F)c(OC(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C29H24F5N5O5/c1-13-16(14(2)40)4-5-18-17(13)6-7-20(18)38-27(42)22-10-21(37-25-19(30)12-36-39(22)25)26(41)35-11-15-3-8-23(43-28(31)32)24(9-15)44-29(33)34/h3-5,8-10,12,20,28-29,40H,2,6-7,11H2,1H3,(H,35,41)(H,38,42)/t20-/m0/s1
InChIKeyQZMHZJWDAWMIQJ-FQEVSTJZSA-N
MW617.53 g/mol
LogP5.26
Rot. Bonds10

About 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide

5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461056) has the molecular formula C29H24F5N5O5 and a molecular weight of 617.53 g/mol. Its IUPAC name is 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461056
Molecular FormulaC29H24F5N5O5
Molecular Weight617.53 g/mol
Exact Mass617.17
IUPAC Name5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESC=C(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(OC(F)F)c(OC(F)F)c2)nc2c(F)cnn12
InChIInChI=1S/C29H24F5N5O5/c1-13-16(14(2)40)4-5-18-17(13)6-7-20(18)38-27(42)22-10-21(37-25-19(30)12-36-39(22)25)26(41)35-11-15-3-8-23(43-28(31)32)24(9-15)44-29(33)34/h3-5,8-10,12,20,28-29,40H,2,6-7,11H2,1H3,(H,35,41)(H,38,42)/t20-/m0/s1
InChIKeyQZMHZJWDAWMIQJ-FQEVSTJZSA-N
XLogP5.26
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.53
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461056) is 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is C=C(O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)NCc2ccc(OC(F)F)c(OC(F)F)c2)nc2c(F)cnn12.
What is the InChIKey of 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is QZMHZJWDAWMIQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H24F5N5O5/c1-13-16(14(2)40)4-5-18-17(13)6-7-20(18)38-27(42)22-10-21(37-25-19(30)12-36-39(22)25)26(41)35-11-15-3-8-23(43-28(31)32)24(9-15)44-29(33)34/h3-5,8-10,12,20,28-29,40H,2,6-7,11H2,1H3,(H,35,41)(H,38,42)/t20-/m0/s1.
What are the key properties of 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 617.53 g/mol, XLogP of 5.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[[3,4-bis(difluoromethoxy)phenyl]methyl]-3-fluoro-7-N-[(1S)-5-(1-hydroxyethenyl)-4-methyl-2,3-dihydro-1H-inden-1-yl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).