(1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one

C28H24ClF3N6O3 — CID 175938679

IUPAC(1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1=NC=C(c2c(C(F)F)ccc(Cl)c2F)N(c2cnn([C@@H](C)c3cnc(N4C[C@H]5C[C@H]5C4=O)c4c3OCO4)c2)C1
InChIInChI=1S/C28H24ClF3N6O3/c1-13-9-36(21(8-33-13)22-17(26(31)32)3-4-20(29)23(22)30)16-6-35-38(11-16)14(2)19-7-34-27(25-24(19)40-12-41-25)37-10-15-5-18(15)28(37)39/h3-4,6-8,11,14-15,18,26H,5,9-10,12H2,1-2H3/t14-,15+,18+/m0/s1
InChIKeyRLIXGOBLXNHUAJ-HDMKZQKVSA-N
MW584.99 g/mol
LogP5.61
Rot. Bonds6

About (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one

(1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one (PubChem CID 175938679) has the molecular formula C28H24ClF3N6O3 and a molecular weight of 584.99 g/mol. Its IUPAC name is (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one
PubChem CID175938679
Molecular FormulaC28H24ClF3N6O3
Molecular Weight584.99 g/mol
Exact Mass584.16
IUPAC Name(1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one
SMILESCC1=NC=C(c2c(C(F)F)ccc(Cl)c2F)N(c2cnn([C@@H](C)c3cnc(N4C[C@H]5C[C@H]5C4=O)c4c3OCO4)c2)C1
InChIInChI=1S/C28H24ClF3N6O3/c1-13-9-36(21(8-33-13)22-17(26(31)32)3-4-20(29)23(22)30)16-6-35-38(11-16)14(2)19-7-34-27(25-24(19)40-12-41-25)37-10-15-5-18(15)28(37)39/h3-4,6-8,11,14-15,18,26H,5,9-10,12H2,1-2H3/t14-,15+,18+/m0/s1
InChIKeyRLIXGOBLXNHUAJ-HDMKZQKVSA-N
XLogP5.61
TPSA85.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.99
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one (CID 175938679) is (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one is CC1=NC=C(c2c(C(F)F)ccc(Cl)c2F)N(c2cnn([C@@H](C)c3cnc(N4C[C@H]5C[C@H]5C4=O)c4c3OCO4)c2)C1.
What is the InChIKey of (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one?
The InChIKey is RLIXGOBLXNHUAJ-HDMKZQKVSA-N. The full InChI is InChI=1S/C28H24ClF3N6O3/c1-13-9-36(21(8-33-13)22-17(26(31)32)3-4-20(29)23(22)30)16-6-35-38(11-16)14(2)19-7-34-27(25-24(19)40-12-41-25)37-10-15-5-18(15)28(37)39/h3-4,6-8,11,14-15,18,26H,5,9-10,12H2,1-2H3/t14-,15+,18+/m0/s1.
What are the key properties of (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one?
(1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one has a molecular weight of 584.99 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[7-[(1S)-1-[4-[6-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-3-methyl-2H-pyrazin-1-yl]pyrazol-1-yl]ethyl]-[1,3]dioxolo[4,5-c]pyridin-4-yl]-3-azabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 175938679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).