6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one

C30H39ClF2N8O — CID 141456648

IUPAC6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-c3cnn(C(F)F)c3)cc2=O)C2CC(CCN2)C2C(CNN2C)NC1
InChIInChI=1S/C30H39ClF2N8O/c1-18-4-3-5-27(25-10-19(8-9-34-25)29-26(35-13-18)15-37-39(29)2)40-17-36-24(12-28(40)42)23-11-21(31)6-7-22(23)20-14-38-41(16-20)30(32)33/h6-7,11-12,14,16-19,25-27,29-30,34-35,37H,3-5,8-10,13,15H2,1-2H3/t18-,19?,25?,26?,27+,29?/m1/s1
InChIKeyCXRFCXIOFWWLDU-YZUDQKAXSA-N
MW601.15 g/mol
LogP4.33
Rot. Bonds4

About 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one

6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one (PubChem CID 141456648) has the molecular formula C30H39ClF2N8O and a molecular weight of 601.15 g/mol. Its IUPAC name is 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
PubChem CID141456648
Molecular FormulaC30H39ClF2N8O
Molecular Weight601.15 g/mol
Exact Mass600.29
IUPAC Name6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one
SMILESC[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-c3cnn(C(F)F)c3)cc2=O)C2CC(CCN2)C2C(CNN2C)NC1
InChIInChI=1S/C30H39ClF2N8O/c1-18-4-3-5-27(25-10-19(8-9-34-25)29-26(35-13-18)15-37-39(29)2)40-17-36-24(12-28(40)42)23-11-21(31)6-7-22(23)20-14-38-41(16-20)30(32)33/h6-7,11-12,14,16-19,25-27,29-30,34-35,37H,3-5,8-10,13,15H2,1-2H3/t18-,19?,25?,26?,27+,29?/m1/s1
InChIKeyCXRFCXIOFWWLDU-YZUDQKAXSA-N
XLogP4.33
TPSA92.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.15
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
The IUPAC name of 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one (CID 141456648) is 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one.
What is the SMILES notation for 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
The canonical SMILES for 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one is C[C@@H]1CCC[C@H](n2cnc(-c3cc(Cl)ccc3-c3cnn(C(F)F)c3)cc2=O)C2CC(CCN2)C2C(CNN2C)NC1.
What is the InChIKey of 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
The InChIKey is CXRFCXIOFWWLDU-YZUDQKAXSA-N. The full InChI is InChI=1S/C30H39ClF2N8O/c1-18-4-3-5-27(25-10-19(8-9-34-25)29-26(35-13-18)15-37-39(29)2)40-17-36-24(12-28(40)42)23-11-21(31)6-7-22(23)20-14-38-41(16-20)30(32)33/h6-7,11-12,14,16-19,25-27,29-30,34-35,37H,3-5,8-10,13,15H2,1-2H3/t18-,19?,25?,26?,27+,29?/m1/s1.
What are the key properties of 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one?
6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one has a molecular weight of 601.15 g/mol, XLogP of 4.33, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-3-[(9R,13S)-3,9-dimethyl-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadecan-13-yl]pyrimidin-4-one is sourced from PubChem (CID 141456648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).