N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide

C19H22FN5O2 — CID 72792697

IUPACN-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NC[C@H](C)F)c3ncc(C)cc32)c1C
InChIInChI=1S/C19H22FN5O2/c1-11-5-16-17(21-6-11)14(18(26)22-7-12(2)20)8-25(16)9-15-13(3)19(27-4)24-10-23-15/h5-6,8,10,12H,7,9H2,1-4H3,(H,22,26)/t12-/m0/s1
InChIKeyNMQSAHHGZYPJJS-LBPRGKRZSA-N
MW371.42 g/mol
LogP2.59
Rot. Bonds6

About N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide

N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 72792697) has the molecular formula C19H22FN5O2 and a molecular weight of 371.42 g/mol. Its IUPAC name is N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID72792697
Molecular FormulaC19H22FN5O2
Molecular Weight371.42 g/mol
Exact Mass371.18
IUPAC NameN-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCOc1ncnc(Cn2cc(C(=O)NC[C@H](C)F)c3ncc(C)cc32)c1C
InChIInChI=1S/C19H22FN5O2/c1-11-5-16-17(21-6-11)14(18(26)22-7-12(2)20)8-25(16)9-15-13(3)19(27-4)24-10-23-15/h5-6,8,10,12H,7,9H2,1-4H3,(H,22,26)/t12-/m0/s1
InChIKeyNMQSAHHGZYPJJS-LBPRGKRZSA-N
XLogP2.59
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 72792697) is N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide is COc1ncnc(Cn2cc(C(=O)NC[C@H](C)F)c3ncc(C)cc32)c1C.
What is the InChIKey of N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is NMQSAHHGZYPJJS-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22FN5O2/c1-11-5-16-17(21-6-11)14(18(26)22-7-12(2)20)8-25(16)9-15-13(3)19(27-4)24-10-23-15/h5-6,8,10,12H,7,9H2,1-4H3,(H,22,26)/t12-/m0/s1.
What are the key properties of N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide?
N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 371.42 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-fluoropropyl]-1-[(6-methoxy-5-methylpyrimidin-4-yl)methyl]-6-methylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 72792697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).