2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C25H31F2N7O — CID 170642068

IUPAC2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1=Nc2c(F)cc(-c3ccn4nc(N[C@H]5CCN(C)C[C@H]5F)[nH]c(=O)c34)cc2N(C(C)C)CC1
InChIInChI=1S/C25H31F2N7O/c1-14(2)33-9-5-15(3)28-22-18(26)11-16(12-21(22)33)17-6-10-34-23(17)24(35)30-25(31-34)29-20-7-8-32(4)13-19(20)27/h6,10-12,14,19-20H,5,7-9,13H2,1-4H3,(H2,29,30,31,35)/t19-,20+/m1/s1
InChIKeyFEWMYNHYIMOTNE-UXHICEINSA-N
MW483.57 g/mol
LogP3.99
Rot. Bonds4

About 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 170642068) has the molecular formula C25H31F2N7O and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID170642068
Molecular FormulaC25H31F2N7O
Molecular Weight483.57 g/mol
Exact Mass483.26
IUPAC Name2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCC1=Nc2c(F)cc(-c3ccn4nc(N[C@H]5CCN(C)C[C@H]5F)[nH]c(=O)c34)cc2N(C(C)C)CC1
InChIInChI=1S/C25H31F2N7O/c1-14(2)33-9-5-15(3)28-22-18(26)11-16(12-21(22)33)17-6-10-34-23(17)24(35)30-25(31-34)29-20-7-8-32(4)13-19(20)27/h6,10-12,14,19-20H,5,7-9,13H2,1-4H3,(H2,29,30,31,35)/t19-,20+/m1/s1
InChIKeyFEWMYNHYIMOTNE-UXHICEINSA-N
XLogP3.99
TPSA81.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 170642068) is 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is CC1=Nc2c(F)cc(-c3ccn4nc(N[C@H]5CCN(C)C[C@H]5F)[nH]c(=O)c34)cc2N(C(C)C)CC1.
What is the InChIKey of 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is FEWMYNHYIMOTNE-UXHICEINSA-N. The full InChI is InChI=1S/C25H31F2N7O/c1-14(2)33-9-5-15(3)28-22-18(26)11-16(12-21(22)33)17-6-10-34-23(17)24(35)30-25(31-34)29-20-7-8-32(4)13-19(20)27/h6,10-12,14,19-20H,5,7-9,13H2,1-4H3,(H2,29,30,31,35)/t19-,20+/m1/s1.
What are the key properties of 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 483.57 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]amino]-5-(6-fluoro-4-methyl-1-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-8-yl)-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 170642068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).