7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline

C24H22F3N5O — CID 137371533

IUPAC7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline
SMILESCOc1cc2ccc(-c3nc(C(F)F)ccc3-c3cnn(C[C@@H]4CC[C@@H](F)C4)c3)cc2nn1
InChIInChI=1S/C24H22F3N5O/c1-33-22-10-15-3-4-16(9-21(15)30-31-22)23-19(6-7-20(29-23)24(26)27)17-11-28-32(13-17)12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18,24H,2,5,8,12H2,1H3/t14-,18-/m1/s1
InChIKeyUQDIULHTKQLCDR-RDTXWAMCSA-N
MW453.47 g/mol
LogP5.64
Rot. Bonds6

About 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline

7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline (PubChem CID 137371533) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline.

Molecular Properties

Compound Name7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline
PubChem CID137371533
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline
SMILESCOc1cc2ccc(-c3nc(C(F)F)ccc3-c3cnn(C[C@@H]4CC[C@@H](F)C4)c3)cc2nn1
InChIInChI=1S/C24H22F3N5O/c1-33-22-10-15-3-4-16(9-21(15)30-31-22)23-19(6-7-20(29-23)24(26)27)17-11-28-32(13-17)12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18,24H,2,5,8,12H2,1H3/t14-,18-/m1/s1
InChIKeyUQDIULHTKQLCDR-RDTXWAMCSA-N
XLogP5.64
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline?
The IUPAC name of 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline (CID 137371533) is 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline.
What is the SMILES notation for 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline?
The canonical SMILES for 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline is COc1cc2ccc(-c3nc(C(F)F)ccc3-c3cnn(C[C@@H]4CC[C@@H](F)C4)c3)cc2nn1.
What is the InChIKey of 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline?
The InChIKey is UQDIULHTKQLCDR-RDTXWAMCSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-33-22-10-15-3-4-16(9-21(15)30-31-22)23-19(6-7-20(29-23)24(26)27)17-11-28-32(13-17)12-14-2-5-18(25)8-14/h3-4,6-7,9-11,13-14,18,24H,2,5,8,12H2,1H3/t14-,18-/m1/s1.
What are the key properties of 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline?
7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline has a molecular weight of 453.47 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(difluoromethyl)-3-[1-[[(1R,3R)-3-fluorocyclopentyl]methyl]pyrazol-4-yl]-2-pyridinyl]-3-methoxycinnoline is sourced from PubChem (CID 137371533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).