4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

C28H37F2N5O3 — CID 155178629

IUPAC4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CCOC(F)F)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H37F2N5O3/c1-19(10-13-38-27(29)30)32-28-31-17-26-24(16-25(35(26)33-28)22-6-8-23(36)9-7-22)21-4-2-20(3-5-21)18-34-11-14-37-15-12-34/h2-5,16-17,19,22-23,27,36H,6-15,18H2,1H3,(H,32,33)/t19-,22?,23?/m0/s1
InChIKeyFQNUPHSWOPNMJT-BVVFMGSASA-N
MW529.63 g/mol
LogP4.68
Rot. Bonds10

About 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (PubChem CID 155178629) has the molecular formula C28H37F2N5O3 and a molecular weight of 529.63 g/mol. Its IUPAC name is 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
PubChem CID155178629
Molecular FormulaC28H37F2N5O3
Molecular Weight529.63 g/mol
Exact Mass529.29
IUPAC Name4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
SMILESC[C@@H](CCOC(F)F)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1
InChIInChI=1S/C28H37F2N5O3/c1-19(10-13-38-27(29)30)32-28-31-17-26-24(16-25(35(26)33-28)22-6-8-23(36)9-7-22)21-4-2-20(3-5-21)18-34-11-14-37-15-12-34/h2-5,16-17,19,22-23,27,36H,6-15,18H2,1H3,(H,32,33)/t19-,22?,23?/m0/s1
InChIKeyFQNUPHSWOPNMJT-BVVFMGSASA-N
XLogP4.68
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol (CID 155178629) is 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is C[C@@H](CCOC(F)F)Nc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cc(C3CCC(O)CC3)n2n1.
What is the InChIKey of 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
The InChIKey is FQNUPHSWOPNMJT-BVVFMGSASA-N. The full InChI is InChI=1S/C28H37F2N5O3/c1-19(10-13-38-27(29)30)32-28-31-17-26-24(16-25(35(26)33-28)22-6-8-23(36)9-7-22)21-4-2-20(3-5-21)18-34-11-14-37-15-12-34/h2-5,16-17,19,22-23,27,36H,6-15,18H2,1H3,(H,32,33)/t19-,22?,23?/m0/s1.
What are the key properties of 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol has a molecular weight of 529.63 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-4-(difluoromethoxy)butan-2-yl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 155178629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).