fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate

C18H12F3N7O2 — CID 126537729

IUPACfluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
SMILESO=C(Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1)OF
InChIInChI=1S/C18H12F3N7O2/c19-14(20)11-2-1-3-12(25-11)17-27-15-10(5-7-23-15)16(28-17)24-9-4-6-22-13(8-9)26-18(29)30-21/h1-8,14H,(H3,22,23,24,26,27,28,29)
InChIKeyKMFKZWDKRVZSAN-UHFFFAOYSA-N
MW415.34 g/mol
LogP4.53
Rot. Bonds5

About fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate

fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate (PubChem CID 126537729) has the molecular formula C18H12F3N7O2 and a molecular weight of 415.34 g/mol. Its IUPAC name is fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Namefluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
PubChem CID126537729
Molecular FormulaC18H12F3N7O2
Molecular Weight415.34 g/mol
Exact Mass415.10
IUPAC Namefluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate
SMILESO=C(Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1)OF
InChIInChI=1S/C18H12F3N7O2/c19-14(20)11-2-1-3-12(25-11)17-27-15-10(5-7-23-15)16(28-17)24-9-4-6-22-13(8-9)26-18(29)30-21/h1-8,14H,(H3,22,23,24,26,27,28,29)
InChIKeyKMFKZWDKRVZSAN-UHFFFAOYSA-N
XLogP4.53
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamic acid
CID 126537727
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide
CID 126537574
3-methyl-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]butanamide
CID 126537583
2-(4-methylpiperazin-1-yl)-N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 126537449
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]propanamide
CID 145236062
methyl N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]carbamate
CID 126484459
N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-5-[[(2-hydroxy-2-methylpropyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-5-fluoro-2-pyridinyl]acetamide
CID 126537741
4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 140987852
N-[4-[3-[6-(difluoromethyl)-2-pyridinyl]-7-methoxy-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121411995
3-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)benzoic acid
CID 58086793
ethane;N-[4-[[2-[6-(trifluoromethyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-pyridinyl]acetamide
CID 145236214
methyl N-[6-[4-[[2-(1,1-difluoroethyl)-4-pyridinyl]amino]-6-(ethylamino)pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 146583274

Frequently Asked Questions

What is the IUPAC name of fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
The IUPAC name of fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate (CID 126537729) is fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate is O=C(Nc1cc(Nc2nc(-c3cccc(C(F)F)n3)nc3[nH]ccc23)ccn1)OF.
What is the InChIKey of fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
The InChIKey is KMFKZWDKRVZSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N7O2/c19-14(20)11-2-1-3-12(25-11)17-27-15-10(5-7-23-15)16(28-17)24-9-4-6-22-13(8-9)26-18(29)30-21/h1-8,14H,(H3,22,23,24,26,27,28,29).
What are the key properties of fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate?
fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate has a molecular weight of 415.34 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro N-[4-[[2-[6-(difluoromethyl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 126537729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).