tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate

C24H28ClF2N5O3 — CID 178114384

IUPACtert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCc1c(C2CC=C(C(F)F)CC2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(NCc3ccco3)c12
InChIInChI=1S/C24H28ClF2N5O3/c1-13-17(12-32-19(13)21(30-22(25)31-32)28-11-15-6-5-9-34-15)16-8-7-14(20(26)27)10-18(16)29-23(33)35-24(2,3)4/h5-7,9,12,16,18,20H,8,10-11H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeySNXYBFRWDGDNGV-UHFFFAOYSA-N
MW507.97 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate

tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate (PubChem CID 178114384) has the molecular formula C24H28ClF2N5O3 and a molecular weight of 507.97 g/mol. Its IUPAC name is tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate
PubChem CID178114384
Molecular FormulaC24H28ClF2N5O3
Molecular Weight507.97 g/mol
Exact Mass507.18
IUPAC Nametert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate
SMILESCc1c(C2CC=C(C(F)F)CC2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(NCc3ccco3)c12
InChIInChI=1S/C24H28ClF2N5O3/c1-13-17(12-32-19(13)21(30-22(25)31-32)28-11-15-6-5-9-34-15)16-8-7-14(20(26)27)10-18(16)29-23(33)35-24(2,3)4/h5-7,9,12,16,18,20H,8,10-11H2,1-4H3,(H,29,33)(H,28,30,31)
InChIKeySNXYBFRWDGDNGV-UHFFFAOYSA-N
XLogP5.86
TPSA93.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.97
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate (CID 178114384) is tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate is Cc1c(C2CC=C(C(F)F)CC2NC(=O)OC(C)(C)C)cn2nc(Cl)nc(NCc3ccco3)c12.
What is the InChIKey of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate?
The InChIKey is SNXYBFRWDGDNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF2N5O3/c1-13-17(12-32-19(13)21(30-22(25)31-32)28-11-15-6-5-9-34-15)16-8-7-14(20(26)27)10-18(16)29-23(33)35-24(2,3)4/h5-7,9,12,16,18,20H,8,10-11H2,1-4H3,(H,29,33)(H,28,30,31).
What are the key properties of tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate?
tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate has a molecular weight of 507.97 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-chloro-4-(furan-2-ylmethylamino)-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(difluoromethyl)cyclohex-3-en-1-yl]carbamate is sourced from PubChem (CID 178114384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).