1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

C19H28FN7 — CID 154755246

IUPAC1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
SMILESCN(Cc1nnc2n1CCCCC2)C[C@@H]1C[C@H](F)CN1Cc1ncccn1
InChIInChI=1S/C19H28FN7/c1-25(14-19-24-23-18-6-3-2-4-9-27(18)19)12-16-10-15(20)11-26(16)13-17-21-7-5-8-22-17/h5,7-8,15-16H,2-4,6,9-14H2,1H3/t15-,16-/m0/s1
InChIKeyDTIUHOFTCJKRDH-HOTGVXAUSA-N
MW373.48 g/mol
LogP1.84
Rot. Bonds6

About 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine

1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine (PubChem CID 154755246) has the molecular formula C19H28FN7 and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
PubChem CID154755246
Molecular FormulaC19H28FN7
Molecular Weight373.48 g/mol
Exact Mass373.24
IUPAC Name1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine
SMILESCN(Cc1nnc2n1CCCCC2)C[C@@H]1C[C@H](F)CN1Cc1ncccn1
InChIInChI=1S/C19H28FN7/c1-25(14-19-24-23-18-6-3-2-4-9-27(18)19)12-16-10-15(20)11-26(16)13-17-21-7-5-8-22-17/h5,7-8,15-16H,2-4,6,9-14H2,1H3/t15-,16-/m0/s1
InChIKeyDTIUHOFTCJKRDH-HOTGVXAUSA-N
XLogP1.84
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The IUPAC name of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine (CID 154755246) is 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine.
What is the SMILES notation for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The canonical SMILES for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine is CN(Cc1nnc2n1CCCCC2)C[C@@H]1C[C@H](F)CN1Cc1ncccn1.
What is the InChIKey of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
The InChIKey is DTIUHOFTCJKRDH-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28FN7/c1-25(14-19-24-23-18-6-3-2-4-9-27(18)19)12-16-10-15(20)11-26(16)13-17-21-7-5-8-22-17/h5,7-8,15-16H,2-4,6,9-14H2,1H3/t15-,16-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine?
1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine has a molecular weight of 373.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-fluoro-1-(pyrimidin-2-ylmethyl)pyrrolidin-2-yl]-N-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)methanamine is sourced from PubChem (CID 154755246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).