10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

C19H14ClF2N5 — CID 147382915

IUPAC10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3nc4c(Cl)nccc4c3n2)c1
InChIInChI=1S/C19H14ClF2N5/c20-18-17-12(5-7-23-18)19-24-16(6-9-27(19)25-17)26-8-1-2-15(26)13-10-11(21)3-4-14(13)22/h3-7,9-10,15H,1-2,8H2/t15-/m1/s1
InChIKeyDLIGYDQRXWAKEF-OAHLLOKOSA-N
MW385.81 g/mol
LogP4.55
Rot. Bonds2

About 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene

10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 147382915) has the molecular formula C19H14ClF2N5 and a molecular weight of 385.81 g/mol. Its IUPAC name is 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID147382915
Molecular FormulaC19H14ClF2N5
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC Name10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene
SMILESFc1ccc(F)c([C@H]2CCCN2c2ccn3nc4c(Cl)nccc4c3n2)c1
InChIInChI=1S/C19H14ClF2N5/c20-18-17-12(5-7-23-18)19-24-16(6-9-27(19)25-17)26-8-1-2-15(26)13-10-11(21)3-4-14(13)22/h3-7,9-10,15H,1-2,8H2/t15-/m1/s1
InChIKeyDLIGYDQRXWAKEF-OAHLLOKOSA-N
XLogP4.55
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

8-chloro-2-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridine
CID 146611650
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-ethynylpyrazolo[1,5-a]pyrimidine
CID 121395277
1-[2-chloro-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
CID 162355499
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 121395110
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449703
fluoro 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166763914
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700
[11-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-5,7,8,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 147868750
2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N,N-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 139449662
N-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
CID 45273880
N-[5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazine-2-carboxamide
CID 67330295
2-[5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-ol
CID 156778152

Frequently Asked Questions

What is the IUPAC name of 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene (CID 147382915) is 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is Fc1ccc(F)c([C@H]2CCCN2c2ccn3nc4c(Cl)nccc4c3n2)c1.
What is the InChIKey of 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is DLIGYDQRXWAKEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H14ClF2N5/c20-18-17-12(5-7-23-18)19-24-16(6-9-27(19)25-17)26-8-1-2-15(26)13-10-11(21)3-4-14(13)22/h3-7,9-10,15H,1-2,8H2/t15-/m1/s1.
What are the key properties of 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene?
10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 385.81 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3,7,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 147382915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).