N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide

C27H28F4N8O2S — CID 178063928

IUPACN-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
SMILESNc1ncnn2c(-c3ccnc(C(F)F)c3)cc(N3CCC[C@@H](NC(=O)c4sc(C(F)F)cc4N4CCOCC4)C3)c12
InChIInChI=1S/C27H28F4N8O2S/c28-24(29)17-10-15(3-4-33-17)18-11-19(22-26(32)34-14-35-39(18)22)38-5-1-2-16(13-38)36-27(40)23-20(12-21(42-23)25(30)31)37-6-8-41-9-7-37/h3-4,10-12,14,16,24-25H,1-2,5-9,13H2,(H,36,40)(H2,32,34,35)/t16-/m1/s1
InChIKeyPWHRBGHQHLKBCJ-MRXNPFEDSA-N
MW604.63 g/mol
LogP4.55
Rot. Bonds7

About N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide

N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide (PubChem CID 178063928) has the molecular formula C27H28F4N8O2S and a molecular weight of 604.63 g/mol. Its IUPAC name is N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
PubChem CID178063928
Molecular FormulaC27H28F4N8O2S
Molecular Weight604.63 g/mol
Exact Mass604.20
IUPAC NameN-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide
SMILESNc1ncnn2c(-c3ccnc(C(F)F)c3)cc(N3CCC[C@@H](NC(=O)c4sc(C(F)F)cc4N4CCOCC4)C3)c12
InChIInChI=1S/C27H28F4N8O2S/c28-24(29)17-10-15(3-4-33-17)18-11-19(22-26(32)34-14-35-39(18)22)38-5-1-2-16(13-38)36-27(40)23-20(12-21(42-23)25(30)31)37-6-8-41-9-7-37/h3-4,10-12,14,16,24-25H,1-2,5-9,13H2,(H,36,40)(H2,32,34,35)/t16-/m1/s1
InChIKeyPWHRBGHQHLKBCJ-MRXNPFEDSA-N
XLogP4.55
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide (CID 178063928) is N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide is Nc1ncnn2c(-c3ccnc(C(F)F)c3)cc(N3CCC[C@@H](NC(=O)c4sc(C(F)F)cc4N4CCOCC4)C3)c12.
What is the InChIKey of N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide?
The InChIKey is PWHRBGHQHLKBCJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H28F4N8O2S/c28-24(29)17-10-15(3-4-33-17)18-11-19(22-26(32)34-14-35-39(18)22)38-5-1-2-16(13-38)36-27(40)23-20(12-21(42-23)25(30)31)37-6-8-41-9-7-37/h3-4,10-12,14,16,24-25H,1-2,5-9,13H2,(H,36,40)(H2,32,34,35)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide?
N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide has a molecular weight of 604.63 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-amino-7-[2-(difluoromethyl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-3-yl]-5-(difluoromethyl)-3-morpholin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 178063928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).