N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

C28H35ClFN7O3S — CID 143389751

IUPACN-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESC=C/C(=C\C(Cl)=C(/C)F)NC(=O)Cc1cnc(Nc2ncnn3cc(OCCCN4CCC(CO)CC4)c(C)c23)s1
InChIInChI=1S/C28H35ClFN7O3S/c1-4-21(12-23(29)19(3)30)34-25(39)13-22-14-31-28(41-22)35-27-26-18(2)24(15-37(26)33-17-32-27)40-11-5-8-36-9-6-20(16-38)7-10-36/h4,12,14-15,17,20,38H,1,5-11,13,16H2,2-3H3,(H,34,39)(H,31,32,33,35)/b21-12+,23-19-
InChIKeyNBKIJCHMNPEKJT-BPRODXMRSA-N
MW604.15 g/mol
LogP4.88
Rot. Bonds13

About N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide

N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (PubChem CID 143389751) has the molecular formula C28H35ClFN7O3S and a molecular weight of 604.15 g/mol. Its IUPAC name is N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
PubChem CID143389751
Molecular FormulaC28H35ClFN7O3S
Molecular Weight604.15 g/mol
Exact Mass603.22
IUPAC NameN-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
SMILESC=C/C(=C\C(Cl)=C(/C)F)NC(=O)Cc1cnc(Nc2ncnn3cc(OCCCN4CCC(CO)CC4)c(C)c23)s1
InChIInChI=1S/C28H35ClFN7O3S/c1-4-21(12-23(29)19(3)30)34-25(39)13-22-14-31-28(41-22)35-27-26-18(2)24(15-37(26)33-17-32-27)40-11-5-8-36-9-6-20(16-38)7-10-36/h4,12,14-15,17,20,38H,1,5-11,13,16H2,2-3H3,(H,34,39)(H,31,32,33,35)/b21-12+,23-19-
InChIKeyNBKIJCHMNPEKJT-BPRODXMRSA-N
XLogP4.88
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.15
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide (CID 143389751) is N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is C=C/C(=C\C(Cl)=C(/C)F)NC(=O)Cc1cnc(Nc2ncnn3cc(OCCCN4CCC(CO)CC4)c(C)c23)s1.
What is the InChIKey of N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
The InChIKey is NBKIJCHMNPEKJT-BPRODXMRSA-N. The full InChI is InChI=1S/C28H35ClFN7O3S/c1-4-21(12-23(29)19(3)30)34-25(39)13-22-14-31-28(41-22)35-27-26-18(2)24(15-37(26)33-17-32-27)40-11-5-8-36-9-6-20(16-38)7-10-36/h4,12,14-15,17,20,38H,1,5-11,13,16H2,2-3H3,(H,34,39)(H,31,32,33,35)/b21-12+,23-19-.
What are the key properties of N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide?
N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide has a molecular weight of 604.15 g/mol, XLogP of 4.88, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-5-chloro-6-fluorohepta-1,3,5-trien-3-yl]-2-[2-[[6-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 143389751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).